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Showing metabocard for 2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane (HMDB0257524)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:32:11 UTC
Update Date2021-09-26 23:13:57 UTC
HMDB IDHMDB0257524
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane
Description2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane, also known as SB 3CT compound, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)


  Mrv1652309112120322D          

 20 22  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -0.5230    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

HMDB0257524
     RDKit          3D
2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.7169    1.8307   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.3083   -1.0408 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3797    2.5028   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    0.0433   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.5824    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.3089    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -2.3817    0.8325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.7735   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.9916   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.5686   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -0.0815   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.5175   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.3252   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.8200   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.0053    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    0.0404    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -1.1086    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.3049    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.2929   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.1231   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    0.4798   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -0.6980   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -0.0791    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -1.3134    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.4701    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.5046    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.7531    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.5660   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    1.8829    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    0.1681    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -1.8481    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.1849    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8096   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -0.0554   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
  7  5  1  0
 20  8  1  0
 18 13  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END
Download

3D SDF for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)


  Mrv1652309112120322D          

 20 22  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -0.5230    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257524

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2

> <INCHI_KEY>
LSONWRHLFZYHIN-UHFFFAOYSA-N

> <FORMULA>
C15H14O3S2

> <MOLECULAR_WEIGHT>
306.39

> <EXACT_MASS>
306.038436659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92637348386656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-phenoxybenzenesulfonyl)methyl]thiirane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.7467816279999995

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.956602087481468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7063987595630254

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
80.86350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-phenoxybenzenesulfonyl)methyl]thiirane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

HMDB0257524
     RDKit          3D
2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.7169    1.8307   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.3083   -1.0408 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3797    2.5028   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    0.0433   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.5824    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.3089    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -2.3817    0.8325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.7735   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.9916   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.5686   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -0.0815   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.5175   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.3252   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.8200   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.0053    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    0.0404    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -1.1086    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.3049    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.2929   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.1231   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    0.4798   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -0.6980   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -0.0791    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -1.3134    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.4701    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.5046    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.7531    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.5660   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    1.8829    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    0.1681    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -1.8481    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.1849    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.8096   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -0.0554   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
  7  5  1  0
 20  8  1  0
 18 13  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END
Download

PDB for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.106  -4.056   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      10.876  -5.390   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      11.439  -1.746   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      12.209  -3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.669  -0.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.773  -0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.773   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.107   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.440   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.440  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.107  -1.746   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.774   1.334   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.108   0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.442   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.775   0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.775  -0.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.442  -1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.108  -0.976   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    1                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
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3D PDB for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

COMPND    HMDB0257524
HETATM    1  O1  UNL     1      -3.717   1.831  -2.419  1.00  0.00           O  
HETATM    2  S1  UNL     1      -3.328   1.308  -1.041  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.380   2.503  -0.121  1.00  0.00           O  
HETATM    4  C1  UNL     1      -4.430   0.043  -0.564  1.00  0.00           C  
HETATM    5  C2  UNL     1      -4.191  -0.582   0.763  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.937  -1.309   1.112  1.00  0.00           C  
HETATM    7  S2  UNL     1      -4.394  -2.382   0.832  1.00  0.00           S  
HETATM    8  C4  UNL     1      -1.678   0.774  -1.117  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.804   0.992  -0.044  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.507   0.569  -0.100  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.005  -0.081  -1.209  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.341  -0.518  -1.278  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.230  -0.325  -0.252  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.991   0.820  -0.212  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.878   1.005   0.817  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.987   0.040   1.790  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.213  -1.109   1.737  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.327  -1.305   0.719  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.141  -0.293  -2.261  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.172   0.123  -2.222  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.473   0.480  -0.523  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.485  -0.698  -1.390  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.657  -0.079   1.673  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.552  -1.313   2.139  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.156  -1.470   0.344  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.235   1.505   0.806  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.150   0.753   0.744  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.896   1.566  -0.978  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.490   1.883   0.887  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.687   0.168   2.620  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.316  -1.848   2.508  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.734  -2.185   0.677  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.532  -0.810  -3.147  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.835  -0.055  -3.066  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    8
CONECT    4    5   21   22
CONECT    5    6    7   23
CONECT    6    7   24   25
CONECT    8    9    9   20
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   19
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
CONECT   19   20   20   33
CONECT   20   34
END
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SMILES for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

O=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C1
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INCHI for HMDB0257524 (2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane)

InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(4-Phenoxyphenyl)sulphonylmethyl]thiiraneGenerator
2-[(4-Phenoxybenzenesulphonyl)methyl]thiiraneHMDB
(4-Phenoxyphenylsulfonyl)methylthiiraneHMDB
SB 3CT CompoundHMDB
SB-3CT CompoundHMDB
Chemical FormulaC15H14O3S2
Average Molecular Weight306.39
Monoisotopic Molecular Weight306.038436659
IUPAC Name2-[(4-phenoxybenzenesulfonyl)methyl]thiirane
Traditional Name2-[(4-phenoxybenzenesulfonyl)methyl]thiirane
CAS Registry NumberNot Available
SMILES
O=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2
InChI KeyLSONWRHLFZYHIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Benzenesulfonyl group
  • Phenoxy compound
  • Phenol ether
  • Sulfone
  • Sulfonyl
  • Ether
  • Organoheterocyclic compound
  • Thiirane
  • Thioether
  • Dialkylthioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.01ALOGPS
logP2.75ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)18.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.86 m³·mol⁻¹ChemAxon
Polarizability30.93 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+162.74730932474
DeepCCS[M-H]-160.38930932474
DeepCCS[M-2H]-193.27530932474
DeepCCS[M+Na]+168.8430932474
AllCCS[M+H]+168.532859911
AllCCS[M+H-H2O]+165.332859911
AllCCS[M+NH4]+171.632859911
AllCCS[M+Na]+172.432859911
AllCCS[M-H]-164.532859911
AllCCS[M+Na-2H]-163.832859911
AllCCS[M+HCOO]-163.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[(4-Phenoxyphenyl)sulfonylmethyl]thiiraneO=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C14049.4Standard polar33892256
2-[(4-Phenoxyphenyl)sulfonylmethyl]thiiraneO=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C12632.2Standard non polar33892256
2-[(4-Phenoxyphenyl)sulfonylmethyl]thiiraneO=S(=O)(CC1CS1)C1=CC=C(OC2=CC=CC=C2)C=C12724.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ac0-9270000000-e00ca8ac84ad219fe9772021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8058677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9883002
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]