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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:21 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040289

Secondary Accession Numbers

HMDB40289

Metabolite Identification

Common Name

2-(Ethylsulfinylmethyl)phenyl methylcarbamate

Description

2-(Ethylsulfinylmethyl)phenyl methylcarbamate belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review very few articles have been published on 2-(Ethylsulfinylmethyl)phenyl methylcarbamate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040289
     RDKit          3D
2-(Ethylsulfinylmethyl)phenyl methylcarbamate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0632   -2.0233    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.6758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.1716    0.0975 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5131    0.6801    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2199   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.5234   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    2.6867   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.8506   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    3.7303    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.5164    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.4401    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.1945    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.6255    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.3114   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.8817    0.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.7253    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -2.0644    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.5037    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -3.1265    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.5261   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.6809   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -0.5477   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.4327   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    2.8161   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    4.7748   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    4.5949    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.4254    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.2784    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -3.7335    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7721    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.2381   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END


  Mrv0541 08271307372D          

 16 16  0  0  0  0            999 V2000
    1.6623    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.6703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040289

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
OMOLDRXZKFFGJI-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3S

> <MOLECULAR_WEIGHT>
241.307

> <EXACT_MASS>
241.077264041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83254396322875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.4751853663333337

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.685277690428656

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770832758232427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.492423208125757

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
64.73680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040289
     RDKit          3D
2-(Ethylsulfinylmethyl)phenyl methylcarbamate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0632   -2.0233    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.6758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.1716    0.0975 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5131    0.6801    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2199   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.5234   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    2.6867   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.8506   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    3.7303    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.5164    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.4401    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.1945    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.6255    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.3114   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.8817    0.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.7253    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -2.0644    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.5037    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -3.1265    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.5261   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.6809   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -0.5477   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.4327   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    2.8161   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    4.7748   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    4.5949    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.4254    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.2784    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -3.7335    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7721    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.2381   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       3.103   3.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.769   2.791   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.769   1.251   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.103   0.481   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.436   0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.436  -1.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.769  -1.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.769  -3.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.436  -4.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.898  -3.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.898  -1.829   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.232  -1.059   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.565  -1.829   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.565  -3.369   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.899  -1.059   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.233  -1.829   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0040289
HETATM    1  C1  UNL     1      -4.063  -2.023   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.934  -1.676  -0.248  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.157  -0.172   0.097  1.00  0.00           S  
HETATM    4  O1  UNL     1      -2.513   0.680   1.211  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.767   0.220  -0.893  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.130   1.523  -0.489  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.485   2.687  -1.073  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.265   3.851  -0.813  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.346   3.730   0.037  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.704   2.516   0.634  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.942   1.440   0.352  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.262   0.194   0.943  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.155  -0.625   0.374  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.757  -0.311  -0.710  1.00  0.00           O  
HETATM   15  N1  UNL     1       2.480  -1.882   0.934  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.486  -2.725   0.255  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.697  -2.064   1.757  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.991  -1.504   0.532  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.257  -3.126   0.476  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.243  -2.526  -0.296  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.459  -1.681  -1.281  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.018  -0.548  -1.024  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.112   0.433  -1.997  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.339   2.816  -1.764  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.009   4.775  -1.290  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.926   4.595   0.236  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.544   2.425   1.322  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.072  -2.278   1.795  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.076  -3.734   0.090  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.417  -2.772   0.876  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.721  -2.238  -0.733  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6   22   23
CONECT    6    7    7   11
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   28
CONECT   16   29   30   31
END

HMDB0040289
     RDKit          3D
2-(Ethylsulfinylmethyl)phenyl methylcarbamate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0632   -2.0233    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.6758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.1716    0.0975 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5131    0.6801    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2199   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.5234   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    2.6867   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.8506   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    3.7303    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    2.5164    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.4401    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.1945    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.6255    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.3114   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.8817    0.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.7253    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -2.0644    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.5037    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -3.1265    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.5261   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.6809   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -0.5477   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.4327   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    2.8161   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    4.7748   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    4.5949    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.4254    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.2784    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -3.7335    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7721    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.2381   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Ethylsulfinylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamic acid	Generator
2-((Ethylsulfinyl)methyl)phenol methylcarbamate	HMDB
Croneton sulfoxide	HMDB
Ethiofencarb sulfoxide	HMDB
Ethiofencarb-sulfoxide	HMDB
Phenol, 2-((ethylsulfinyl)methyl)-, methylcarbamate	HMDB
1-{2-[(ethanesulfinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidic acid	Generator

Chemical Formula

C₁₁H₁₅NO₃S

Average Molecular Weight

241.307

Monoisotopic Molecular Weight

241.077264041

IUPAC Name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

Traditional Name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

CAS Registry Number

53380-22-6

SMILES

CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

InChI Identifier

InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

OMOLDRXZKFFGJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Benzyl alkyl sulfoxide
Benzyl sulfoxide
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Sulfoxide
Sulfinyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040289)
Cytoplasm (HMDB: HMDB0040289)

Source

Exogenous

Food

Food (HMDB: HMDB0040289)

Not Available

Nutrient (HMDB: HMDB0040289)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.15 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.48	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.373	31661259
DarkChem	[M-H]-	151.261	31661259
DeepCCS	[M+H]+	150.357	30932474
DeepCCS	[M-H]-	147.999	30932474
DeepCCS	[M-2H]-	181.413	30932474
DeepCCS	[M+Na]+	156.45	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylsulfinylmethyl)phenyl methylcarbamate	CCS(=O)CC1=C(OC(=O)NC)C=CC=C1	3070.0	Standard polar	33892256
2-(Ethylsulfinylmethyl)phenyl methylcarbamate	CCS(=O)CC1=C(OC(=O)NC)C=CC=C1	2025.0	Standard non polar	33892256
2-(Ethylsulfinylmethyl)phenyl methylcarbamate	CCS(=O)CC1=C(OC(=O)NC)C=CC=C1	1992.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylsulfinylmethyl)phenyl methylcarbamate,1TMS,isomer #1	CCS(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1968.9	Semi standard non polar	33892256
2-(Ethylsulfinylmethyl)phenyl methylcarbamate,1TMS,isomer #1	CCS(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2446.3	Standard non polar	33892256
2-(Ethylsulfinylmethyl)phenyl methylcarbamate,1TBDMS,isomer #1	CCS(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2208.0	Semi standard non polar	33892256
2-(Ethylsulfinylmethyl)phenyl methylcarbamate,1TBDMS,isomer #1	CCS(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2662.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4910000000-0be239e0dfc451278040	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 10V, Positive-QTOF	splash10-002u-8980000000-ce020d6e32c246acbaa7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 20V, Positive-QTOF	splash10-0a4r-6910000000-1a1dc6739fb0da63023f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 40V, Positive-QTOF	splash10-0a6r-9500000000-1623e058d55b2207b6de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 10V, Negative-QTOF	splash10-0a4i-9140000000-2adf8ded06496b9d684d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 20V, Negative-QTOF	splash10-0a6r-9320000000-a1de8ea8c999ad996bf0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 40V, Negative-QTOF	splash10-0a6r-9200000000-f20f05a4515aca688123	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 10V, Positive-QTOF	splash10-0006-0490000000-e413affa2438d8d30c84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 20V, Positive-QTOF	splash10-0a4i-1910000000-42d0ab0d06905802005a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 40V, Positive-QTOF	splash10-05mo-9200000000-29ec6984ac3f29af7281	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 10V, Negative-QTOF	splash10-0a4i-3900000000-bf5c233361270f2ca454	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 20V, Negative-QTOF	splash10-004i-9100000000-82885641d90dbd4754b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfinylmethyl)phenyl methylcarbamate 40V, Negative-QTOF	splash10-0005-9200000000-4e49b4afbb1543213f0e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020010

KNApSAcK ID

Not Available

Chemspider ID

2299504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035207

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Al-Samarraie MS, Karinen R, Rognum T, Hasvold I, Opdal Stokke M, Christophersen AS: Lethal poisoning with ethiofencarb and ethanol. J Anal Toxicol. 2009 Sep;33(7):389-92. [PubMed:19796510 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(Ethylsulfinylmethyl)phenyl methylcarbamate (HMDB0040289)

MOL for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D MOL for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D SDF for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D-SDF for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

PDB for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D PDB for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

SMILES for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

INCHI for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

Structure for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D Structure for HMDB0040289 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra