Propane-2-thiol
precursor
Showing entry for Propane-2-thiol
Identification
- PhytoHub ID
- PHUB000763
- Name
- Propane-2-thiol
- Systematic Name
- Not Available
- Synonyms
- 2-Mercaptopropane
- Isopropyl mercaptan
- CAS Number
- Not Available
- Average Mass
- 76.16
- Monoisotopic Mass
- 76.034671432
- Chemical Formula
- C3H8S
- IUPAC Name
- propane-2-thiol
- InChI Key
- KJRCEJOSASVSRA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
- SMILES
CC(C)S
- Structure
Structure for Propane-2-thiol
Calculated Properties
- Solubility (ALOGPS)
- 4.54e+00 g/l
- LogS (ALOGPS)
- -1.22
- LogP (ALOGPS)
- 1.69
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 23.506500000000003
- Polarizability
- 9.075499828433689
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 10.122805485332867
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Thiols
- Super-class
- Organosulfur compounds
- Sub-class
- Alkylthiols
- Direct Parent Name
- Alkylthiols
- Alternative Parent Names
- ["Hydrocarbon derivatives"]
- External Descriptor Annotations
- ["alkanethiol"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alkylthiol", "Hydrocarbon derivative"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available