Hmdb loader

Showing metabocard for Diphenyl sulfide (HMDB0251452)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:41 UTC
Update Date2021-09-26 23:03:27 UTC
HMDB IDHMDB0251452
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenyl sulfide
Descriptiondiphenyl sulfide, also known as diphenyl thioether or diphenylmercaptan, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. diphenyl sulfide is possibly neutral. An aryl sulfide that consists of two phenyl groups connected by a sulphur atom. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl sulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl sulfide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251452 (Diphenyl sulfide)

  Mrv1572004221604212D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251452 (Diphenyl sulfide)

HMDB0251452
     RDKit          3D
Diphenyl sulfide
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7196    0.1019    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -0.9905    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.9260   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.2675   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.4120   -1.8466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.0980   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.1897   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.4358   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.4309    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.8480    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.1112   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.3786   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    1.2869    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.0147    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.9414    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.8102   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.0043   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -2.4456   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.6454    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    1.6354    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.1316   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    2.3559   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.1783    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0251452 (Diphenyl sulfide)

  Mrv1572004221604212D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251452

> <DATABASE_NAME>
hmdb

> <SMILES>
S(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
LTYMSROWYAPPGB-UHFFFAOYSA-N

> <FORMULA>
C12H10S

> <MOLECULAR_WEIGHT>
186.27

> <EXACT_MASS>
186.050321496

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.662741048209043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(phenylsulfanyl)benzene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.161995279666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
58.742100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251452 (Diphenyl sulfide)

HMDB0251452
     RDKit          3D
Diphenyl sulfide
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7196    0.1019    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -0.9905    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.9260   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.2675   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.4120   -1.8466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.0980   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.1897   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.4358   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.4309    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.8480    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.1112   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.3786   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    1.2869    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.0147    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.9414    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.8102   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.0043   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -2.4456   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.6454    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    1.6354    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.1316   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    2.3559   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.1783    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0251452 (Diphenyl sulfide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   13                                                  
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0251452 (Diphenyl sulfide)

COMPND    HMDB0251452
HETATM    1  C1  UNL     1       3.720   0.102   0.956  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.233  -0.991   0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.146  -0.926  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.491   0.268  -0.763  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.073   0.412  -1.847  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.442   0.098  -0.898  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.922  -1.190  -0.808  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.071  -1.436  -0.089  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.764  -0.431   0.548  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.249   0.848   0.434  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.107   1.111  -0.277  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.951   1.379  -0.092  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.043   1.287   0.748  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.580   0.015   1.614  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.763  -1.941   0.427  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.796  -1.810  -1.096  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.397  -2.004  -1.300  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.439  -2.446  -0.024  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.665  -0.645   1.108  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.815   1.635   0.949  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.755   2.132  -0.329  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.451   2.356  -0.218  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.380   2.178   1.261  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   12
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   23
END
Download

SMILES for HMDB0251452 (Diphenyl sulfide)

S(C1=CC=CC=C1)C1=CC=CC=C1
Download

INCHI for HMDB0251452 (Diphenyl sulfide)

InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(Phenylsulfanyl)benzeneChEBI
1,1'-Thiobis(benzene)ChEBI
Diphenyl monosulfideChEBI
Diphenyl sulphideChEBI
Diphenyl thioetherChEBI
DiphenylmercaptanChEBI
DiphenylthiamethaneChEBI
Phenyl sulfideChEBI
PhenylthiobenzeneChEBI
(Phenylsulphanyl)benzeneGenerator
Diphenyl monosulphideGenerator
Phenyl sulphideGenerator
DiphenylsulphaneGenerator
Diphenyl sulfideGenerator
Chemical FormulaC12H10S
Average Molecular Weight186.27
Monoisotopic Molecular Weight186.050321496
IUPAC Name(phenylsulfanyl)benzene
Traditional Namephenyl sulfide
CAS Registry NumberNot Available
SMILES
S(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI KeyLTYMSROWYAPPGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentDiarylthioethers
Alternative Parents
Substituents
  • Diarylthioether
  • Polyphenyl thioether
  • Thiophenol ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP4.36ALOGPS
logP4.16ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.74 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8766
PDB IDNot Available
ChEBI ID38959
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 ]