precursor

Showing entry for Propane-1-thiol

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
propane-1-thiol
InChI Key
SUVIGLJNEAMWEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
SMILES
CCCS
Structure
Similar Structures

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 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

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4736b068483111191be02016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-034c2abf3c1f07b105372016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-21c1dd3b958e10c754af2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-f31173ef4b69a6eaabbe2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9dfcfd581d373e8eacdd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-6331ab3c3c8971ea6aeb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1c7e005ac75e247207162021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-13b0b537b52b81b1116a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-0f49c341cd32c799f52a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0ef2143936f02bc429112021-09-22View Spectrum

Food Sources

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