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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:46:28 UTC

Update Date

2023-02-21 17:28:01 UTC

HMDB ID

HMDB0040238

Secondary Accession Numbers

HMDB40238

Metabolite Identification

Common Name

2-Ethyldihydro-3(2H)-thiophenone

Description

2-Ethyldihydro-3(2H)-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 2-Ethyldihydro-3(2H)-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
2-Ethyltetrahydrothiophen-3-one	HMDB
4,5-dihydro-2-Ethylthiophen-3(2H)-one	HMDB
Thiophen-3(2H)-one, 2-ethyl-4,5-dihydro	HMDB

Chemical Formula

C₆H₁₀OS

Average Molecular Weight

130.208

Monoisotopic Molecular Weight

130.045235632

IUPAC Name

2-ethylthiolan-3-one

Traditional Name

2-ethylthiolan-3-one

CAS Registry Number

52662-38-1

SMILES

CCC1SCCC1=O

InChI Identifier

InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3

InChI Key

KNYBAJCQHFBMOP-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

Thiolane
Cyclic ketone
Ketone
Dialkylthioether
Thioether
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: HMDB0040238)
Cytoplasm (HMDB: HMDB0040238)

Source

Exogenous

Exogenous (HMDB: HMDB0040238)

Food

Food (HMDB: HMDB0040238)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040238)

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	25670 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	6.11 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.65	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	-7.6	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	1	ChemAxon
Refractivity	35.88 m³·mol⁻¹	ChemAxon
Polarizability	14.1 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]+	126.911	31661259
DarkChem	[M-H]-	120.661	31661259
DeepCCS	[M+H]+	134.247	30932474
DeepCCS	[M-H]-	131.449	30932474
DeepCCS	[M-2H]-	168.051	30932474
DeepCCS	[M+Na]+	142.587	30932474
AllCCS	[M+H]+	125.4	32859911
AllCCS	[M+H-H2O]+	120.7	32859911
AllCCS	[M+NH4]+	129.8	32859911
AllCCS	[M+Na]+	131.0	32859911
AllCCS	[M-H]-	131.3	32859911
AllCCS	[M+Na-2H]-	133.9	32859911
AllCCS	[M+HCOO]-	136.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyldihydro-3(2H)-thiophenone	CCC1SCCC1=O	1525.9	Standard polar	33892256
2-Ethyldihydro-3(2H)-thiophenone	CCC1SCCC1=O	1050.8	Standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone	CCC1SCCC1=O	1078.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)CCS1	1357.5	Semi standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)CCS1	1320.1	Standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2	CCC1SCC=C1O[Si](C)(C)C	1315.4	Semi standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2	CCC1SCC=C1O[Si](C)(C)C	1360.4	Standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)CCS1	1565.7	Semi standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)CCS1	1556.0	Standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2	CCC1SCC=C1O[Si](C)(C)C(C)(C)C	1541.9	Semi standard non polar	33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2	CCC1SCC=C1O[Si](C)(C)C(C)(C)C	1528.1	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-Ethyldihydro-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9100000000-542f5a3d3da34e0eae77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyldihydro-3(2H)-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 - 2-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOF	splash10-001i-0900000000-6ae6d5797973b2cf8c06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOF	splash10-001i-9600000000-78776539e602135a381c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOF	splash10-002o-9000000000-538b490231b4bbb58891	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOF	splash10-0udi-2900000000-2fb80643c2d9d34b2350	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOF	splash10-0fc0-9500000000-eb576ad381f228c3eaa3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOF	splash10-00e9-9000000000-6174685e91a1edb3bccd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOF	splash10-004i-5900000000-0163331143ae4221add3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOF	splash10-00fr-9300000000-9c144fcdbc9d4424ecc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOF	splash10-0002-9100000000-8d5814b61f343c107b48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOF	splash10-001i-3900000000-0a5a4128bfedc6623b5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOF	splash10-03l9-9200000000-2c7fe1d20395c4acc460	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOF	splash10-0007-9000000000-f986fbf8b57762c1f6d8	2021-09-22	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+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

FDB019953

KNApSAcK ID

Not Available

Chemspider ID

462007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

530401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882401

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-Ethyldihydro-3(2H)-thiophenone (HMDB0040238)

MOL for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

3D MOL for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

3D SDF for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

3D-SDF for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

PDB for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

3D PDB for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

SMILES for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

INCHI for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

Structure for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

3D Structure for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra