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Showing metabocard for 2,2'-Dithenyl sulfide (HMDB0032982)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:04 UTC
Update Date2022-03-07 02:53:32 UTC
HMDB IDHMDB0032982
Secondary Accession Numbers
  • HMDB32982
Metabolite Identification
Common Name2,2'-Dithenyl sulfide
Description2,2'-Dithenyl sulfide belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2,2'-Dithenyl sulfide.
Structure
Data?1563862334
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032982 (2,2'-Dithenyl sulfide)


  Mrv0541 05061306502D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032982 (2,2'-Dithenyl sulfide)

HMDB0032982
     RDKit          3D
2,2'-Dithenyl sulfide
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.3769    0.5899   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.8766   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.9070   -0.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.3038   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.3873   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.1796    0.8335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.9767    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.8472    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.1869    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.7989    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.0481   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.0860   -1.1103 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.2154   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.2813   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.6751   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.3134   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -1.1759   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6014    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -2.5902   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.4736    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    1.3870    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    1.8116   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -1.2727   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13  1  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0032982 (2,2'-Dithenyl sulfide)


  Mrv0541 05061306502D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032982

> <DATABASE_NAME>
hmdb

> <SMILES>
C(SCC1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

> <INCHI_KEY>
PVTVLOMEQYIVFW-UHFFFAOYSA-N

> <FORMULA>
C10H10S3

> <MOLECULAR_WEIGHT>
226.381

> <EXACT_MASS>
225.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40248018552655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.2907325536666665

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.806426593169917

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032982 (2,2'-Dithenyl sulfide)

HMDB0032982
     RDKit          3D
2,2'-Dithenyl sulfide
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.3769    0.5899   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.8766   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.9070   -0.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.3038   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.3873   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.1796    0.8335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.9767    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.8472    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.1869    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.7989    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.0481   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.0860   -1.1103 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.2154   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.2813   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.6751   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.3134   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -1.1759   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6014    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -2.5902   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.4736    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    1.3870    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    1.8116   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -1.2727   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4 13  2  0
 13  1  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0032982 (2,2'-Dithenyl sulfide)

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      -4.045   7.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.014   6.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.275   8.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      -1.768   8.232   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    4    8   13                                                  
CONECT   11    7    8                                                       
CONECT   12    5    9                                                       
CONECT   13    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032982 (2,2'-Dithenyl sulfide)

COMPND    HMDB0032982
HETATM    1  C1  UNL     1       4.377   0.590  -0.763  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.140   1.877  -0.350  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.441   1.907  -0.180  1.00  0.00           S  
HETATM    4  C3  UNL     1       2.086   0.304  -0.632  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.763  -0.387  -0.718  1.00  0.00           C  
HETATM    6  S2  UNL     1       0.305  -1.180   0.834  1.00  0.00           S  
HETATM    7  C5  UNL     1      -1.319  -1.977   0.564  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.294  -0.847   0.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.024  -0.187   1.287  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.841   0.799   0.861  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.866   1.048  -0.486  1.00  0.00           C  
HETATM   12  S3  UNL     1      -2.762  -0.086  -1.110  1.00  0.00           S  
HETATM   13  C10 UNL     1       3.320  -0.215  -0.907  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.431   0.281  -0.956  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.888   2.675  -0.179  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.041   0.313  -1.008  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.784  -1.176  -1.511  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.615  -2.601   1.418  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.325  -2.590  -0.357  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.926  -0.474   2.367  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.471   1.387   1.576  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.470   1.812  -1.017  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.419  -1.273  -1.237  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   13
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8   18   19
CONECT    8    9    9   12
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   13   23
END
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SMILES for HMDB0032982 (2,2'-Dithenyl sulfide)

C(SCC1=CC=CS1)C1=CC=CS1
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INCHI for HMDB0032982 (2,2'-Dithenyl sulfide)

InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2'-Dithenyl sulphideGenerator
2,2'-(Thiodimethylene)dithiophene, 8ciHMDB
2,2'-[Thiobis(methylene)]bisthiophene, 9ciHMDB
Bis(2-thienylmethyl) sulfideHMDB
2-({[(thiophen-2-yl)methyl]sulphanyl}methyl)thiopheneGenerator
Chemical FormulaC10H10S3
Average Molecular Weight226.381
Monoisotopic Molecular Weight225.99446239
IUPAC Name2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene
Traditional Name2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene
CAS Registry Number15832-01-6
SMILES
C(SCC1=CC=CS1)C1=CC=CS1
InChI Identifier
InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI KeyPVTVLOMEQYIVFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point118.00 °C. @ 0.04 mm HgThe Good Scents Company Information System
Water Solubility12.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP4.02ALOGPS
logP4.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.3 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.04931661259
DarkChem[M-H]-141.86831661259
DeepCCS[M+H]+143.03330932474
DeepCCS[M-H]-140.67530932474
DeepCCS[M-2H]-176.06530932474
DeepCCS[M+Na]+151.29130932474
AllCCS[M+H]+144.632859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.332859911
AllCCS[M+Na]+149.432859911
AllCCS[M-H]-143.832859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2'-Dithenyl sulfideC(SCC1=CC=CS1)C1=CC=CS12468.8Standard polar33892256
2,2'-Dithenyl sulfideC(SCC1=CC=CS1)C1=CC=CS11754.5Standard non polar33892256
2,2'-Dithenyl sulfideC(SCC1=CC=CS1)C1=CC=CS11816.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dithenyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-410365658b95927750f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dithenyl sulfide 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 - 2,2'-Dithenyl sulfide 10V, Positive-QTOFsplash10-004i-0190000000-5f0d3e675ca4521f2e9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 20V, Positive-QTOFsplash10-004i-0950000000-7432c3602683b4d857ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 40V, Positive-QTOFsplash10-0059-9700000000-386926882ca9f77a0fde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 10V, Negative-QTOFsplash10-00di-0090000000-3b07926366d2e7a37a852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 20V, Negative-QTOFsplash10-00fr-2970000000-8c2accc377cf930089882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 40V, Negative-QTOFsplash10-0a4i-9100000000-8968d8b30a8c95dce60c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 10V, Negative-QTOFsplash10-00di-0090000000-a0028cb30404c32e10bc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 20V, Negative-QTOFsplash10-0002-9110000000-e15caeea9013af6f01e52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 40V, Negative-QTOFsplash10-00ea-9000000000-0049c03c4e784c608d662021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 10V, Positive-QTOFsplash10-004j-7390000000-33f9a5c28f682aebea152021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 20V, Positive-QTOFsplash10-0002-9000000000-1bd248337cf2740ad7952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dithenyl sulfide 40V, Positive-QTOFsplash10-0udj-9000000000-c8b9a0e342d01fae26d02021-09-25Wishart 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 IDFDB010969
KNApSAcK IDNot Available
Chemspider ID30776965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54210762
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1073131
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.. .