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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:17 UTC
Update Date2021-10-13 08:25:37 UTC
HMDB IDHMDB0040235
Secondary Accession Numbers
  • HMDB40235
Metabolite Identification
Common Name1,1'-Thiobis-1-propanethiol
Description1,1'-Thiobis-1-propanethiol belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). 1,1'-Thiobis-1-propanethiol is a garlic, green, and onion tasting compound. Based on a literature review very few articles have been published on 1,1'-Thiobis-1-propanethiol.
Structure
Data?1563863510
Synonyms
ValueSource
Bis(1-mercaptopropyl) sulfideHMDB
1-[(1-Sulphanylpropyl)sulphanyl]propane-1-thiolGenerator
Chemical FormulaC6H14S3
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
IUPAC Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
Traditional Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
CAS Registry Number53897-60-2
SMILES
CCC(S)SC(S)CC
InChI Identifier
InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
InChI KeyMPDULAQZHPFPOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point225.00 to 226.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.798 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.083 g/LALOGPS
logP10(2.92) g/LALOGPS
logP10(3.32) g/LChemAxon
logS10(-3.3) g/LALOGPS
pKa (Strongest Acidic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.36 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.53231661259
DarkChem[M-H]-134.07631661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB019950
KNApSAcK IDNot Available
Chemspider ID13245247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18185507
PDB IDNot Available
ChEBI ID173868
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593801
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.. .