Jump To Section:

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 01:41:41 UTC

Update Date

2023-02-21 17:27:46 UTC

HMDB ID

HMDB0040150

Secondary Accession Numbers

HMDB40150

Metabolite Identification

Common Name

Dihydro-5-methyl-2(3H)-thiophenone

Description

Dihydro-5-methyl-2(3H)-thiophenone belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on Dihydro-5-methyl-2(3H)-thiophenone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Mercaptopentanoic acid g-lactone	HMDB
5-Methyl-g-thiobutyrolactone	HMDB

Chemical Formula

C₅H₈OS

Average Molecular Weight

116.181

Monoisotopic Molecular Weight

116.029585568

IUPAC Name

5-methylthiolan-2-one

Traditional Name

5-methylthiolan-2-one

CAS Registry Number

5650-74-8

SMILES

CC1CCC(=O)S1

InChI Identifier

InChI=1S/C5H8OS/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

InChI Key

BNHNVGAUODLKKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiolanes

Sub Class

Not Available

Direct Parent

Thiolanes

Alternative Parents

Substituents

Carbothioic s-lactone
Thiolane
Thiolactone
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040150)
Cytoplasm (HMDB: HMDB0040150)

Source

Exogenous

Exogenous (HMDB: HMDB0040150)

Food

Food (HMDB: HMDB0040150)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040150)

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	13940 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.6 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.11	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.12 m³·mol⁻¹	ChemAxon
Polarizability	12.04 Å³	ChemAxon
Number of Rings	1	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]+	123.324	31661259
DarkChem	[M-H]-	117.691	31661259
DeepCCS	[M+H]+	127.199	30932474
DeepCCS	[M-H]-	125.303	30932474
DeepCCS	[M-2H]-	160.874	30932474
DeepCCS	[M+Na]+	135.281	30932474
AllCCS	[M+H]+	122.6	32859911
AllCCS	[M+H-H2O]+	117.8	32859911
AllCCS	[M+NH4]+	127.0	32859911
AllCCS	[M+Na]+	128.3	32859911
AllCCS	[M-H]-	127.9	32859911
AllCCS	[M+Na-2H]-	131.0	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-5-methyl-2(3H)-thiophenone	CC1CCC(=O)S1	1559.6	Standard polar	33892256
Dihydro-5-methyl-2(3H)-thiophenone	CC1CCC(=O)S1	929.5	Standard non polar	33892256
Dihydro-5-methyl-2(3H)-thiophenone	CC1CCC(=O)S1	1016.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-9100000000-45dcdb7ea9036a68981a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 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 - Dihydro-5-methyl-2(3H)-thiophenone 10V, Positive-QTOF	splash10-014i-3900000000-6a1329c6855a1ebe330b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Positive-QTOF	splash10-000i-9100000000-1df553e6c3b2f07c3e12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Positive-QTOF	splash10-0a4i-9000000000-eba0fa7f5cb9331342c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Negative-QTOF	splash10-014i-1900000000-e984af54186528eec6f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Negative-QTOF	splash10-014j-9500000000-0cb4cfe10ceaaaff8f0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Negative-QTOF	splash10-0079-9000000000-bbb80a0030300f9c2174	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Positive-QTOF	splash10-014i-9500000000-5c88a128532ca165fc77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Positive-QTOF	splash10-0a4i-9100000000-893167c51f75b75e8483	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Positive-QTOF	splash10-0a4r-9000000000-40c2e4d56d88f78c37fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Negative-QTOF	splash10-014i-0900000000-b99afb65e6dec5b2878c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Negative-QTOF	splash10-001i-9200000000-8e62f73a4ec2b3cedcf7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Negative-QTOF	splash10-0kv0-9100000000-4c21fb1927f6746eae08	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)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019848

KNApSAcK ID

Not Available

Chemspider ID

462006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

530400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882141

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 Dihydro-5-methyl-2(3H)-thiophenone (HMDB0040150)

MOL for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

3D MOL for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

3D SDF for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

3D-SDF for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

PDB for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

3D PDB for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

SMILES for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

INCHI for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

Structure for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

3D Structure for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra