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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:21 UTC
Update Date2023-02-21 17:23:24 UTC
HMDB IDHMDB0033552
Secondary Accession Numbers
  • HMDB33552
Metabolite Identification
Common Name(±)-1,3-Butanedithiol
Description(±)-1,3-Butanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on (±)-1,3-Butanedithiol.
Structure
Data?1677000204
SynonymsNot Available
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Namebutane-1,3-dithiol
Traditional Namebutane-1,3-dithiol
CAS Registry NumberNot Available
SMILES
CC(S)CCS
InChI Identifier
InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyXMEPRJBZFCWFKN-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
DispositionNot Available
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
Water Solubility0.38 g/LALOGPS
logP1.62ALOGPS
logP1.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability13.98 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]+123.09231661259
DarkChem[M-H]-117.81831661259
DeepCCS[M+H]+131.17930932474
DeepCCS[M-H]-129.0730932474
DeepCCS[M-2H]-164.66630932474
DeepCCS[M+Na]+139.19730932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-1,3-ButanedithiolCC(S)CCS1464.0Standard polar33892256
(??)-1,3-ButanedithiolCC(S)CCS942.5Standard non polar33892256
(??)-1,3-ButanedithiolCC(S)CCS998.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-1,3-Butanedithiol,1TMS,isomer #1CC(CCS)S[Si](C)(C)C1208.1Semi standard non polar33892256
(±)-1,3-Butanedithiol,1TMS,isomer #1CC(CCS)S[Si](C)(C)C1187.3Standard non polar33892256
(±)-1,3-Butanedithiol,1TMS,isomer #2CC(S)CCS[Si](C)(C)C1230.1Semi standard non polar33892256
(±)-1,3-Butanedithiol,1TMS,isomer #2CC(S)CCS[Si](C)(C)C1182.2Standard non polar33892256
(±)-1,3-Butanedithiol,2TMS,isomer #1CC(CCS[Si](C)(C)C)S[Si](C)(C)C1417.2Semi standard non polar33892256
(±)-1,3-Butanedithiol,2TMS,isomer #1CC(CCS[Si](C)(C)C)S[Si](C)(C)C1438.9Standard non polar33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #1CC(CCS)S[Si](C)(C)C(C)(C)C1446.1Semi standard non polar33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #1CC(CCS)S[Si](C)(C)C(C)(C)C1433.5Standard non polar33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #2CC(S)CCS[Si](C)(C)C(C)(C)C1460.4Semi standard non polar33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #2CC(S)CCS[Si](C)(C)C(C)(C)C1435.0Standard non polar33892256
(±)-1,3-Butanedithiol,2TBDMS,isomer #1CC(CCS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1887.3Semi standard non polar33892256
(±)-1,3-Butanedithiol,2TBDMS,isomer #1CC(CCS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1879.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-1,3-Butanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9100000000-f8d63911697fd05650342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-1,3-Butanedithiol 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 - (±)-1,3-Butanedithiol 10V, Positive-QTOFsplash10-00dr-6900000000-4db9b65fbf1dedc048a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Positive-QTOFsplash10-00dr-7900000000-3b5f4a0c644272b808322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Positive-QTOFsplash10-0a4i-9000000000-0bda58f484f7c14c4f2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Negative-QTOFsplash10-00di-3900000000-b0a76970a454b6b71b332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Negative-QTOFsplash10-00di-5900000000-4acacc3b7d8e9619509d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Negative-QTOFsplash10-001i-9000000000-6123973948405f5063382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Negative-QTOFsplash10-00di-0900000000-c6c90ee53e3ecbfbad512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Negative-QTOFsplash10-00di-3900000000-aa0979792e27e8b1789b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Negative-QTOFsplash10-00e9-7900000000-7c4f0de7faefb0727aae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Positive-QTOFsplash10-00dr-8900000000-d89fa6368e4cedc700612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Positive-QTOFsplash10-0a4i-9000000000-d7ee4eb423192b57ed112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Positive-QTOFsplash10-052b-9000000000-b7a773940adbdbed559e2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB011617
KNApSAcK IDNot Available
Chemspider ID453684
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520119
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .