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 Precursor

Family
Miscellaneous phytochemicals
Class
Thiosulfinates
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

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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