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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 17:34:16 UTC

Update Date

2023-02-21 17:19:24 UTC

HMDB ID

HMDB0030025

Secondary Accession Numbers

HMDB30025

Metabolite Identification

Common Name

1-Mercapto-2-propanone

Description

1-Mercapto-2-propanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 1-Mercapto-2-propanone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Sulfanylacetone	HMDB
2-Oxopropanethiol	HMDB
Acetonyl mercaptan	HMDB
FEMA 3856	HMDB
mercapto-2-Propanone	HMDB
Mercaptoacetone	HMDB
Mercaptopropanone	HMDB
1-Sulphanylpropan-2-one	Generator

Chemical Formula

C₃H₆OS

Average Molecular Weight

90.144

Monoisotopic Molecular Weight

90.013935504

IUPAC Name

1-sulfanylpropan-2-one

Traditional Name

1-sulfanylpropan-2-one

CAS Registry Number

24653-75-6

SMILES

CC(=O)CS

InChI Identifier

InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3

InChI Key

USVCRBGYQRVTNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Alkylthiol
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 17314143)

Cellular substructure

Extracellular (HMDB: HMDB0030025)
Cytoplasm (HMDB: HMDB0030025)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030025)

Source

Endogenous

Endogenous (HMDB: HMDB0030025)

Exogenous

Food

Food (HMDB: HMDB0030025)

Exogenous (HMDB: HMDB0030025)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112 - 114 °C	Not Available
Boiling Point	47.00 to 49.00 °C. @ 19.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	0.520 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.33	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	24.02 m³·mol⁻¹	ChemAxon
Polarizability	9.21 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]+	116.803	31661259
DarkChem	[M-H]-	110.193	31661259
DeepCCS	[M+H]+	121.294	30932474
DeepCCS	[M-H]-	119.399	30932474
DeepCCS	[M-2H]-	154.801	30932474
DeepCCS	[M+Na]+	129.255	30932474
AllCCS	[M+H]+	123.1	32859911
AllCCS	[M+H-H2O]+	118.7	32859911
AllCCS	[M+NH4]+	127.2	32859911
AllCCS	[M+Na]+	128.4	32859911
AllCCS	[M-H]-	138.3	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Mercapto-2-propanone	CC(=O)CS	1299.6	Standard polar	33892256
1-Mercapto-2-propanone	CC(=O)CS	714.9	Standard non polar	33892256
1-Mercapto-2-propanone	CC(=O)CS	768.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Mercapto-2-propanone,1TMS,isomer #1	CC(=O)CS[Si](C)(C)C	1009.6	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TMS,isomer #1	CC(=O)CS[Si](C)(C)C	979.5	Standard non polar	33892256
1-Mercapto-2-propanone,1TMS,isomer #2	CC(=CS)O[Si](C)(C)C	1075.7	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TMS,isomer #2	CC(=CS)O[Si](C)(C)C	1031.2	Standard non polar	33892256
1-Mercapto-2-propanone,1TMS,isomer #3	C=C(CS)O[Si](C)(C)C	943.6	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TMS,isomer #3	C=C(CS)O[Si](C)(C)C	981.1	Standard non polar	33892256
1-Mercapto-2-propanone,2TMS,isomer #1	CC(=CS[Si](C)(C)C)O[Si](C)(C)C	1237.0	Semi standard non polar	33892256
1-Mercapto-2-propanone,2TMS,isomer #1	CC(=CS[Si](C)(C)C)O[Si](C)(C)C	1157.0	Standard non polar	33892256
1-Mercapto-2-propanone,2TMS,isomer #2	C=C(CS[Si](C)(C)C)O[Si](C)(C)C	1189.3	Semi standard non polar	33892256
1-Mercapto-2-propanone,2TMS,isomer #2	C=C(CS[Si](C)(C)C)O[Si](C)(C)C	1180.8	Standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #1	CC(=O)CS[Si](C)(C)C(C)(C)C	1241.2	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #1	CC(=O)CS[Si](C)(C)C(C)(C)C	1224.6	Standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #2	CC(=CS)O[Si](C)(C)C(C)(C)C	1279.9	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #2	CC(=CS)O[Si](C)(C)C(C)(C)C	1253.1	Standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #3	C=C(CS)O[Si](C)(C)C(C)(C)C	1192.9	Semi standard non polar	33892256
1-Mercapto-2-propanone,1TBDMS,isomer #3	C=C(CS)O[Si](C)(C)C(C)(C)C	1186.4	Standard non polar	33892256
1-Mercapto-2-propanone,2TBDMS,isomer #1	CC(=CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1662.8	Semi standard non polar	33892256
1-Mercapto-2-propanone,2TBDMS,isomer #1	CC(=CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1605.6	Standard non polar	33892256
1-Mercapto-2-propanone,2TBDMS,isomer #2	C=C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1616.8	Semi standard non polar	33892256
1-Mercapto-2-propanone,2TBDMS,isomer #2	C=C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1605.6	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-Mercapto-2-propanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-797b2a8694b4f8ae0043	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Mercapto-2-propanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Mercapto-2-propanone 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-Mercapto-2-propanone 10V, Positive-QTOF	splash10-0006-9000000000-bb116ffc2f98c4cdf162	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Positive-QTOF	splash10-0006-9000000000-ef093c272e769f876701	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Positive-QTOF	splash10-00di-9000000000-8bfc3cde59ad79effbff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Negative-QTOF	splash10-000i-9000000000-be13f2dc3a5b075d78c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Negative-QTOF	splash10-000i-9000000000-77f63292e4b61394d37a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Negative-QTOF	splash10-00dr-9000000000-29b6c9246eba9b14b3a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Positive-QTOF	splash10-006x-9000000000-9e18a9ad86c306bba89c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Positive-QTOF	splash10-05fv-9000000000-ac157150fb97913c7b9b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Positive-QTOF	splash10-0002-9000000000-7232b29b8ae9b226cf6d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 10V, Negative-QTOF	splash10-000i-9000000000-163365b0223566aa74c4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 20V, Negative-QTOF	splash10-000i-9000000000-086dc7d9ba2088cd8887	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Mercapto-2-propanone 40V, Negative-QTOF	splash10-000i-9000000000-6af438be089aa3af4d35	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)	2021-09-30	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	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

FDB001321

KNApSAcK ID

Not Available

Chemspider ID

453707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1583011

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-Mercapto-2-propanone (HMDB0030025)

MOL for HMDB0030025 (1-Mercapto-2-propanone)

3D MOL for HMDB0030025 (1-Mercapto-2-propanone)

3D SDF for HMDB0030025 (1-Mercapto-2-propanone)

3D-SDF for HMDB0030025 (1-Mercapto-2-propanone)

PDB for HMDB0030025 (1-Mercapto-2-propanone)

3D PDB for HMDB0030025 (1-Mercapto-2-propanone)

SMILES for HMDB0030025 (1-Mercapto-2-propanone)

INCHI for HMDB0030025 (1-Mercapto-2-propanone)

Structure for HMDB0030025 (1-Mercapto-2-propanone)

3D Structure for HMDB0030025 (1-Mercapto-2-propanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra