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Showing metabocard for S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (HMDB0039585)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:20 UTC
Update Date2022-03-07 02:56:16 UTC
HMDB IDHMDB0039585
Secondary Accession Numbers
  • HMDB39585
Metabolite Identification
Common NameS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
DescriptionS-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a vegetable tasting compound. Based on a literature review very few articles have been published on S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)


  Mrv0541 05061311152D          

 15 16  0  0  0  0            999 V2000
   -2.4734    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    5.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

HMDB0039585
     RDKit          3D
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.4469    2.7439   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.3344   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.7155   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.5682   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -1.8874   -1.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.8853   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.7287   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.8795    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -0.7287    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    0.3618    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.8394    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.0738    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -0.6991    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.9383    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.4603    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    3.3826   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    2.8076   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    3.0641    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.1586   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.3637    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    0.7559    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.6906    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -1.9435    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.8178    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -1.9485    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)


  Mrv0541 05061311152D          

 15 16  0  0  0  0            999 V2000
   -2.4734    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    5.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039585

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3

> <INCHI_KEY>
IHJDHYVSIRCWIT-UHFFFAOYSA-N

> <FORMULA>
C11H10O3S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.035064876

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.145558083621147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7088505499999997

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773400604222752

> <JCHEM_POLAR_SURFACE_AREA>
43.35

> <JCHEM_REFRACTIVITY>
59.50790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

HMDB0039585
     RDKit          3D
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.4469    2.7439   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.3344   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.7155   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.5682   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -1.8874   -1.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.8853   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.7287   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.8795    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -0.7287    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    0.3618    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.8394    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.0738    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -0.6991    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.9383    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.4603    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    3.3826   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    2.8076   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    3.0641    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.1586   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.3637    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    0.7559    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.6906    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -1.9435    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.8178    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -1.9485    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.617  12.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.003   9.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.188   2.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.713   3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.728   2.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.046   9.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.522  11.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.538   9.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.958   4.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.292   8.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.958   6.344   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.625   7.114   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.204   3.899   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.062  11.024   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -6.292   7.114   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   13                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6   14                                                  
CONECT    8    2   10   14                                                  
CONECT    9    4   11   13                                                  
CONECT   10    6    8   15                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11                                                            
CONECT   13    5    9                                                       
CONECT   14    7    8                                                       
CONECT   15   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

COMPND    HMDB0039585
HETATM    1  C1  UNL     1      -2.447   2.744  -0.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.933   1.334  -0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.078   0.716  -1.430  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.917  -0.568  -0.972  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.065  -1.887  -1.642  1.00  0.00           S  
HETATM    6  C5  UNL     1       1.719  -1.885  -0.967  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.584  -2.729  -1.298  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.120  -0.879   0.013  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.340  -0.729   0.631  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.205   0.362   1.461  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.938   0.839   1.332  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.333   0.074   0.465  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.687  -0.699   0.173  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.816  -1.938   1.011  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.258   0.460   0.354  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.675   3.383  -1.057  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.366   2.808  -1.216  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.648   3.064   0.447  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.630   1.159  -2.291  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.185  -1.364   0.461  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.994   0.756   2.102  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.524   1.691   1.854  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.793  -1.943   1.509  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.716  -2.818   0.353  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.043  -1.948   1.793  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   13   13
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   12
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   13   14   15
CONECT   14   23   24   25
END
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SMILES for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1
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INCHI for HMDB0039585 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)

InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioic acidGenerator
2,5-Dimethyl-3-(2-thiofuroyl)furanHMDB
2,5-Dimethyl-3-thiofuroylfuranHMDB
2-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) esterHMDB
3(2-furoylthio)-2,5-DimethylfuranHMDB
3-(2-furoylthio)-2,5-DimethylfuranHMDB
S-(2,5-Dimethyl-3-furyl) thio-2-furoateHMDB
[(2,5-Dimethylfuran-3-yl)sulphanyl](furan-2-yl)methanoneGenerator
Chemical FormulaC11H10O3S
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.035064876
IUPAC Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
Traditional Name[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
CAS Registry Number55764-31-3
SMILES
CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1
InChI Identifier
InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3
InChI KeyIHJDHYVSIRCWIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid and derivatives
Alternative Parents
Substituents
  • Furoic acid or derivatives
  • Aryl thioether
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point287.00 to 288.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility21.14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.506 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP2.61ALOGPS
logP2.71ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.51 m³·mol⁻¹ChemAxon
Polarizability23.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.7731661259
DarkChem[M-H]-150.95831661259
DeepCCS[M+H]+152.30230932474
DeepCCS[M-H]-149.94430932474
DeepCCS[M-2H]-183.8630932474
DeepCCS[M+Na]+158.74730932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-146.932859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioateCC1=CC(SC(=O)C2=CC=CO2)=C(C)O12290.0Standard polar33892256
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioateCC1=CC(SC(=O)C2=CC=CO2)=C(C)O11716.1Standard non polar33892256
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioateCC1=CC(SC(=O)C2=CC=CO2)=C(C)O11677.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9310000000-3f38a97f7bea2d4f033d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 10V, Positive-QTOFsplash10-00fr-1690000000-2a1d79e465193537a8032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 20V, Positive-QTOFsplash10-00dj-5790000000-94e353e342dc278bac4f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 40V, Positive-QTOFsplash10-000i-9300000000-5558a425a68ff28e00302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 10V, Negative-QTOFsplash10-00di-0490000000-293c2455ab11327fca2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 20V, Negative-QTOFsplash10-0g4l-8960000000-9cb253bb696b5efa7c972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 40V, Negative-QTOFsplash10-014l-9300000000-cdcf0e0a7f805e3a96ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 10V, Negative-QTOFsplash10-004l-9820000000-78c47cb2e4a2b177a69d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 20V, Negative-QTOFsplash10-014i-9300000000-d33e4db67f67e0c1eb642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 40V, Negative-QTOFsplash10-00lr-9300000000-ac14216cb86683326aa22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 10V, Positive-QTOFsplash10-0002-9000000000-325c53b5cb878354ab492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 20V, Positive-QTOFsplash10-0002-9000000000-a44c4c02db9e4b9720192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 40V, Positive-QTOFsplash10-0fvv-9000000000-bdc82088cafb245178d52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019210
KNApSAcK IDNot Available
Chemspider ID55942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62106
PDB IDNot Available
ChEBI ID166537
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1475701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .