Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:44:33 UTC

Update Date

2023-02-21 17:21:04 UTC

HMDB ID

HMDB0031635

Secondary Accession Numbers

HMDB31635

Metabolite Identification

Common Name

2-Propene-1-thiol

Description

2-Propene-1-thiol belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-Propene-1-thiol is an alliaceous, garlic, and onion tasting compound. 2-Propene-1-thiol has been detected, but not quantified in, several different foods, such as onion-family vegetables, green onion, red onion, soft-necked garlics (Allium sativum L. var. sativum), and garden onion (var.). This could make 2-propene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-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
2-Propenyl mercaptan	HMDB
2-Propenyl-1-thiol	HMDB
3-Mercaptopropene	HMDB
Allyl mercaptan	HMDB
Allyl sulfhydrate	HMDB
Allyl thioalcohol	HMDB
Allylthiol	HMDB
CH2=CHCH2SH	HMDB
FEMA 2035	HMDB

Chemical Formula

C₃H₆S

Average Molecular Weight

74.145

Monoisotopic Molecular Weight

74.019020882

IUPAC Name

prop-2-ene-1-thiol

Traditional Name

allyl mercaptan

CAS Registry Number

870-23-5

SMILES

SCC=C

InChI Identifier

InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2

InChI Key

ULIKDJVNUXNQHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

Extracellular (HMDB: HMDB0031635)
Cytoplasm (HMDB: HMDB0031635)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031635)

Source

Endogenous

Endogenous (HMDB: HMDB0031635)

Plant

Plant (HMDB: HMDB0031635)

Exogenous

Food

Food (HMDB: HMDB0031635)

Herb and spice

Herb

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)

Exogenous (HMDB: HMDB0031635)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031635)

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0031635)
Antioxidant (HMDB: HMDB0031635)

Agriculture

Pesticide

Protisticide (HMDB: HMDB0031635)

Biological role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	65.00 to 67.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5510 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.507 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.94 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.46	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	23.45 m³·mol⁻¹	ChemAxon
Polarizability	8.36 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
DarkChem	[M+H]+	112.824	31661259
DarkChem	[M-H]-	104.496	31661259
DeepCCS	[M+H]+	119.034	30932474
DeepCCS	[M-H]-	117.201	30932474
DeepCCS	[M-2H]-	152.55	30932474
DeepCCS	[M+Na]+	126.486	30932474
AllCCS	[M+H]+	119.6	32859911
AllCCS	[M+H-H2O]+	115.0	32859911
AllCCS	[M+NH4]+	123.8	32859911
AllCCS	[M+Na]+	125.1	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propene-1-thiol	SCC=C	903.3	Standard polar	33892256
2-Propene-1-thiol	SCC=C	582.6	Standard non polar	33892256
2-Propene-1-thiol	SCC=C	585.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propene-1-thiol,1TMS,isomer #1	C=CCS[Si](C)(C)C	851.7	Semi standard non polar	33892256
2-Propene-1-thiol,1TMS,isomer #1	C=CCS[Si](C)(C)C	857.9	Standard non polar	33892256
2-Propene-1-thiol,1TBDMS,isomer #1	C=CCS[Si](C)(C)C(C)(C)C	1077.3	Semi standard non polar	33892256
2-Propene-1-thiol,1TBDMS,isomer #1	C=CCS[Si](C)(C)C(C)(C)C	1098.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propene-1-thiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9000000000-d76ea0cf5a3b067c0dc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-Propene-1-thiol 10V, Positive-QTOF	splash10-004i-9000000000-4f589db80975e4473fb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 20V, Positive-QTOF	splash10-004l-9000000000-d2da1588c6075141ab7c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 40V, Positive-QTOF	splash10-052f-9000000000-cf54284f42bdddfbd816	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 10V, Negative-QTOF	splash10-00dr-9000000000-8570e0082fdeeda5784b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 20V, Negative-QTOF	splash10-00di-9000000000-b2190f5e61a42ef2ade7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 40V, Negative-QTOF	splash10-001i-9000000000-9141f4e97a3a3c7e9bb8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 10V, Negative-QTOF	splash10-00di-9000000000-61b39c68fa5bfb785be7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 20V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 40V, Negative-QTOF	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 10V, Positive-QTOF	splash10-0006-9000000000-69f1a63494ea9480074b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 20V, Positive-QTOF	splash10-0006-9000000000-f16240a109cfee68f7ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propene-1-thiol 40V, Positive-QTOF	splash10-0006-9000000000-314e8d1e8d8312b0b97e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Cytoplasm
Extracellular

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

FDB008283

KNApSAcK ID

C00054007

Chemspider ID

13836713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13367

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002801

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 2-Propene-1-thiol (HMDB0031635)

MOL for HMDB0031635 (2-Propene-1-thiol)

3D MOL for HMDB0031635 (2-Propene-1-thiol)

3D SDF for HMDB0031635 (2-Propene-1-thiol)

3D-SDF for HMDB0031635 (2-Propene-1-thiol)

PDB for HMDB0031635 (2-Propene-1-thiol)

3D PDB for HMDB0031635 (2-Propene-1-thiol)

SMILES for HMDB0031635 (2-Propene-1-thiol)

INCHI for HMDB0031635 (2-Propene-1-thiol)

Structure for HMDB0031635 (2-Propene-1-thiol)

3D Structure for HMDB0031635 (2-Propene-1-thiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra