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

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 Online Resources

No spectra information available

Food Sources

NameGroup
PotatoVegetables, Tubers PublicationsShow

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

Back