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Showing metabocard for 1,2-Ethanedithiol (HMDB0031707)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:57 UTC
Update Date2023-02-21 17:21:13 UTC
HMDB IDHMDB0031707
Secondary Accession Numbers
  • HMDB31707
Metabolite Identification
Common Name1,2-Ethanedithiol
Description1,2-Ethanedithiol is found in animal foods. 1,2-Ethanedithiol is present in cooked chicken and beef. 1,2-Ethanedithiol is a flavouring ingredient.1,2-Ethanedithiol is an odorous, colorless liquid with the formula C2H4(SH)2. It has a very characteristic odour which is compared by many people to rotten cabbage. It is a common building block in organic synthesis and an excellent ligand for metal ions
Structure
Data?1677000072
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031707 (1,2-Ethanedithiol)


  Mrv0541 05061306052D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031707 (1,2-Ethanedithiol)

HMDB0031707
     RDKit          3D
1,2-Ethanedithiol
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.9101   -0.2514   -1.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    0.4065   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.3513    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.9873    1.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.3777   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.4397   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.2245   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -0.6821    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.0305    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    0.1268    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0031707 (1,2-Ethanedithiol)


  Mrv0541 05061306052D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031707

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
VYMPLPIFKRHAAC-UHFFFAOYSA-N

> <FORMULA>
C2H6S2

> <MOLECULAR_WEIGHT>
94.199

> <EXACT_MASS>
93.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.248379609834622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,2-dithiol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9822447913333332

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.583850843790062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81252931715675

> <JCHEM_PKA_STRONGEST_BASIC>
-9.588044109484688

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.9188

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-ethanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031707 (1,2-Ethanedithiol)

HMDB0031707
     RDKit          3D
1,2-Ethanedithiol
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.9101   -0.2514   -1.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    0.4065   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.3513    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.9873    1.0543 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.3777   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.4397   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.2245   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -0.6821    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.0305    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    0.1268    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0031707 (1,2-Ethanedithiol)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031707 (1,2-Ethanedithiol)

COMPND    HMDB0031707
HETATM    1  S1  UNL     1       1.910  -0.251  -1.016  1.00  0.00           S  
HETATM    2  C1  UNL     1       0.224   0.406  -0.786  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.068   0.351   0.698  1.00  0.00           C  
HETATM    4  S2  UNL     1      -1.736   0.987   1.054  1.00  0.00           S  
HETATM    5  H1  UNL     1       2.017  -1.378  -0.178  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.168   1.440  -1.159  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.443  -0.224  -1.378  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.036  -0.682   1.079  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.638   1.030   1.215  1.00  0.00           H  
HETATM   10  H6  UNL     1      -2.674   0.127   0.472  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    6    7
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0031707 (1,2-Ethanedithiol)

SCCS
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INCHI for HMDB0031707 (1,2-Ethanedithiol)

InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Mercaptoethanol disulfideMeSH
BisEDTMeSH
Bismuth ethanedithiolMeSH
EthandithiolMeSH
EthanedithiolMeSH
1,2-DimercaptoethaneHMDB
1,2-Dithiol ethaneHMDB
1,2-EthanethiolHMDB
alpha-Ethylene dimercaptanHMDB
dithio-Ethylene glycolHMDB
Dithioethylene glycolHMDB
Ethylene dimercaptanHMDB
Ethylene dithioglycolHMDB
Ethylene mercaptanHMDB
EthylenedimercaptanHMDB
EthylenedithiolHMDB
FEMA 3484HMDB
1,2-EthanedithiolMeSH
Chemical FormulaC2H6S2
Average Molecular Weight94.199
Monoisotopic Molecular Weight93.991091572
IUPAC Nameethane-1,2-dithiol
Traditional Name1,2-ethanedithiol
CAS Registry Number540-63-6
SMILES
SCCS
InChI Identifier
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
InChI KeyVYMPLPIFKRHAAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-41.2 °CNot Available
Boiling Point144.00 to 146.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11220 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.310 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP0.84ALOGPS
logP0.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.27431661259
DarkChem[M-H]-109.76231661259
DeepCCS[M+H]+119.4830932474
DeepCCS[M-H]-117.67230932474
DeepCCS[M-2H]-153.0330932474
DeepCCS[M+Na]+126.58830932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+119.232859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-157.932859911
AllCCS[M+Na-2H]-164.732859911
AllCCS[M+HCOO]-172.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 1.24 minutes32390414
Predicted by Siyang on May 30, 202216.6508 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid225.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2845.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid727.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid240.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid532.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid575.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid871.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1576.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1239.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid287.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1529.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid512.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1050.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA569.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water360.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-EthanedithiolSCCS1327.6Standard polar33892256
1,2-EthanedithiolSCCS787.2Standard non polar33892256
1,2-EthanedithiolSCCS820.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Ethanedithiol,1TMS,isomer #1C[Si](C)(C)SCCS1132.5Semi standard non polar33892256
1,2-Ethanedithiol,1TMS,isomer #1C[Si](C)(C)SCCS1010.8Standard non polar33892256
1,2-Ethanedithiol,2TMS,isomer #1C[Si](C)(C)SCCS[Si](C)(C)C1287.0Semi standard non polar33892256
1,2-Ethanedithiol,2TMS,isomer #1C[Si](C)(C)SCCS[Si](C)(C)C1266.6Standard non polar33892256
1,2-Ethanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS1327.6Semi standard non polar33892256
1,2-Ethanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS1273.4Standard non polar33892256
1,2-Ethanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C1776.3Semi standard non polar33892256
1,2-Ethanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C1698.3Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008370
KNApSAcK IDNot Available
Chemspider ID13865015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Ethanedithiol
METLIN IDNot Available
PubChem Compound10902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036471
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.. .