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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:34 UTC

Update Date

2023-02-21 17:28:11 UTC

HMDB ID

HMDB0040345

Secondary Accession Numbers

HMDB40345

Metabolite Identification

Common Name

1-Propene-1-thiol

Description

1-Propene-1-thiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Propene-1-thiol has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), garden onions (Allium cepa), red onion, onion-family vegetables, and green onion. This could make 1-propene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propene-1-thiol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1E)-1-Propene-1-thiol	HMDB
1-mercapto-1-Propene	HMDB
1-Propenethiol	HMDB
1-Propenylthiol	HMDB
Ethyl magnesium bromide	HMDB
Propanethial	HMDB
Thiopropanal	HMDB
Thiopropionaldehyde	HMDB

Chemical Formula

C₃H₆S

Average Molecular Weight

74.145

Monoisotopic Molecular Weight

74.019020882

IUPAC Name

(1E)-prop-1-ene-1-thiol

Traditional Name

(1E)-prop-1-ene-1-thiol

CAS Registry Number

16696-81-4

SMILES

C\C=C\S

InChI Identifier

InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3/b3-2+

InChI Key

RIZGKEIRSQLIBK-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Substituents

Thioenol
Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0040345)

Source

Exogenous

Exogenous (HMDB: HMDB0040345)

Food

Food (HMDB: HMDB0040345)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0040345)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040345)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.63 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.34	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.85 m³·mol⁻¹	ChemAxon
Polarizability	8.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	121.173	30932474
DeepCCS	[M-H]-	119.277	30932474
DeepCCS	[M-2H]-	154.624	30932474
DeepCCS	[M+Na]+	128.799	30932474
AllCCS	[M+H]+	120.5	32859911
AllCCS	[M+H-H2O]+	115.9	32859911
AllCCS	[M+NH4]+	124.7	32859911
AllCCS	[M+Na]+	125.9	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	156.5	32859911
AllCCS	[M+HCOO]-	163.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Propene-1-thiol	C\C=C\S	896.0	Standard polar	33892256
1-Propene-1-thiol	C\C=C\S	601.8	Standard non polar	33892256
1-Propene-1-thiol	C\C=C\S	611.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Propene-1-thiol,1TMS,isomer #1	C/C=C/S[Si](C)(C)C	879.6	Semi standard non polar	33892256
1-Propene-1-thiol,1TMS,isomer #1	C/C=C/S[Si](C)(C)C	839.5	Standard non polar	33892256
1-Propene-1-thiol,1TBDMS,isomer #1	C/C=C/S[Si](C)(C)C(C)(C)C	1096.5	Semi standard non polar	33892256
1-Propene-1-thiol,1TBDMS,isomer #1	C/C=C/S[Si](C)(C)C(C)(C)C	1091.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propene-1-thiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9000000000-3db256e7a2ee99b56b82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propene-1-thiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propene-1-thiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 10V, Positive-QTOF	splash10-004i-9000000000-5f3467e4b71b7bbee698	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 20V, Positive-QTOF	splash10-004l-9000000000-ed4f8ab2cebd7b877ee6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 40V, Positive-QTOF	splash10-0006-9000000000-5d79bba2ddad4c8eaffa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 10V, Negative-QTOF	splash10-00di-9000000000-31c2c0fae160dec59ebe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 20V, Negative-QTOF	splash10-00di-9000000000-0adbf473b2a68754223a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 40V, Negative-QTOF	splash10-001i-9000000000-8f8aec3f676c805c1a57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 10V, Positive-QTOF	splash10-004i-9000000000-1fcbbca34690dbfbc01c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 20V, Positive-QTOF	splash10-004l-9000000000-ff92750c6f58e4e28d8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 40V, Positive-QTOF	splash10-0006-9000000000-7fceac5ace1c63b57403	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 10V, Negative-QTOF	splash10-00di-9000000000-6ba7b0193ed0d1ba6340	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 20V, Negative-QTOF	splash10-00di-9000000000-6ba7b0193ed0d1ba6340	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Propene-1-thiol 40V, Negative-QTOF	splash10-00e9-9000000000-5fb976bf649e4d203b52	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020070

KNApSAcK ID

C00057133

Chemspider ID

4518221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5366351

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Propene-1-thiol (HMDB0040345)

MOL for HMDB0040345 (1-Propene-1-thiol)

3D MOL for HMDB0040345 (1-Propene-1-thiol)

3D SDF for HMDB0040345 (1-Propene-1-thiol)

3D-SDF for HMDB0040345 (1-Propene-1-thiol)

PDB for HMDB0040345 (1-Propene-1-thiol)

3D PDB for HMDB0040345 (1-Propene-1-thiol)

SMILES for HMDB0040345 (1-Propene-1-thiol)

INCHI for HMDB0040345 (1-Propene-1-thiol)

Structure for HMDB0040345 (1-Propene-1-thiol)

3D Structure for HMDB0040345 (1-Propene-1-thiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra