Identification

PhytoHub ID
PHUB000762
Name
Propane-1-thiol
Systematic Name
Not Available
Synonyms
  • 1-Mercaptopropane
  • Propyl mercaptan
CAS Number
Not Available
Average Mass
76.16
Monoisotopic Mass
76.034671432
Chemical Formula
C3H8S
IUPAC Name
propanethiol
InChI Key
SUVIGLJNEAMWEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
SMILES
CCCS
Structure

Calculated Properties

Solubility (ALOGPS)
4.99e+00 g/l
LogS (ALOGPS)
-1.18
LogP (ALOGPS)
1.72
Hydrogen Acceptors
0
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
23.5625
Polarizability
9.25983735202691
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
10.203268386999644
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

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

Record IDSourceDescriptionView
JP009154MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Common beanPulses and beans PublicationsShow
Common peaPulses and beans PublicationsShow
LeekVegetables, Onion-family PublicationsShow
OnionVegetables, Onion-family PublicationsShow
PotatoVegetables, Tubers PublicationsShow

Metabolism

No metabolism information available

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