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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4138219f3bc5bdc27d152017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-594b3178c8ca1bb1e1a32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-359ea8d4cf9aefc9f1eb2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-341dbf2ebb39b22c8fc02015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-a617e52a6e1a641de6622015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-05c577ead761c7faf59c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000000000-f9db64ff4a2b4ebc75362015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-9382ae4a769be47b0c3c2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-9000000000-82f4be8a3292f3cd09e72021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-bc42b0b2d7e6ade015ae2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-25a31e4708559d04fe802021-09-24View Spectrum

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

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