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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 02:08:31 UTC

Update Date

2023-02-21 17:28:21 UTC

HMDB ID

HMDB0040580

Secondary Accession Numbers

HMDB40580

Metabolite Identification

Common Name

Dihydro-2-methyl-3(2H)-furanthione

Description

Dihydro-2-methyl-3(2H)-furanthione belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. Based on a literature review very few articles have been published on Dihydro-2-methyl-3(2H)-furanthione.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,5-dihydro-2-Methyl-3-furanthiol, 9ci	HMDB
4,5-dihydro-3-mercapto-2-Methylfuran	HMDB

Chemical Formula

C₅H₈OS

Average Molecular Weight

116.181

Monoisotopic Molecular Weight

116.029585568

IUPAC Name

2-methyl-4,5-dihydrofuran-3-thiol

Traditional Name

2-methyl-4,5-dihydrofuran-3-thiol

CAS Registry Number

65936-86-9

SMILES

CC1=C(S)CCO1

InChI Identifier

InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

InChI Key

IHRSRTFITLMUQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Oxacycle
Thioenol
Alkylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0040580)

Source

Exogenous

Exogenous (HMDB: HMDB0040580)

Food

Food (HMDB: HMDB0040580)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040580)

Biological role

Nutrient (HMDB: HMDB0040580)

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	9.25 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.23	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.6 m³·mol⁻¹	ChemAxon
Polarizability	12.33 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
DeepCCS	[M+H]+	126.346	30932474
DeepCCS	[M-H]-	123.597	30932474
DeepCCS	[M-2H]-	159.979	30932474
DeepCCS	[M+Na]+	134.866	30932474
AllCCS	[M+H]+	122.0	32859911
AllCCS	[M+H-H2O]+	117.1	32859911
AllCCS	[M+NH4]+	126.6	32859911
AllCCS	[M+Na]+	127.9	32859911
AllCCS	[M-H]-	124.9	32859911
AllCCS	[M+Na-2H]-	128.1	32859911
AllCCS	[M+HCOO]-	131.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2-methyl-3(2H)-furanthione	CC1=C(S)CCO1	1735.6	Standard polar	33892256
Dihydro-2-methyl-3(2H)-furanthione	CC1=C(S)CCO1	894.9	Standard non polar	33892256
Dihydro-2-methyl-3(2H)-furanthione	CC1=C(S)CCO1	948.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2-methyl-3(2H)-furanthione,1TMS,isomer #1	CC1=C(S[Si](C)(C)C)CCO1	1235.0	Semi standard non polar	33892256
Dihydro-2-methyl-3(2H)-furanthione,1TMS,isomer #1	CC1=C(S[Si](C)(C)C)CCO1	1215.9	Standard non polar	33892256
Dihydro-2-methyl-3(2H)-furanthione,1TBDMS,isomer #1	CC1=C(S[Si](C)(C)C(C)(C)C)CCO1	1469.2	Semi standard non polar	33892256
Dihydro-2-methyl-3(2H)-furanthione,1TBDMS,isomer #1	CC1=C(S[Si](C)(C)C(C)(C)C)CCO1	1448.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9100000000-302cbb1a7ec0f3c3714f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 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-2-methyl-3(2H)-furanthione 10V, Positive-QTOF	splash10-01b9-9800000000-ed0899645a93a6db142e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 20V, Positive-QTOF	splash10-0100-9200000000-54b21709e589addcf86f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 40V, Positive-QTOF	splash10-00di-9000000000-7b9963a1f2bf138c7454	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 10V, Negative-QTOF	splash10-014i-5900000000-c5463c3b9278073dd927	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 20V, Negative-QTOF	splash10-066r-9500000000-4785d9e61674c941660c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 40V, Negative-QTOF	splash10-001i-9000000000-c58c2da35e8b764e66db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 10V, Positive-QTOF	splash10-01b9-9600000000-42daff92d7a05708c0f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 20V, Positive-QTOF	splash10-05gi-9100000000-2e1025507b8b3f19751b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 40V, Positive-QTOF	splash10-0006-9000000000-3945a1bc58d6936850c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 10V, Negative-QTOF	splash10-0089-9000000000-d0be8cbf070c99381273	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 20V, Negative-QTOF	splash10-0089-9000000000-6a84fd33d65e5caa5644	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methyl-3(2H)-furanthione 40V, Negative-QTOF	splash10-001i-9000000000-7ba5e49ea16a35a6a0cc	2021-09-24	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

FDB020362

KNApSAcK ID

Not Available

Chemspider ID

458713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526177

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 Dihydro-2-methyl-3(2H)-furanthione (HMDB0040580)

MOL for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

3D MOL for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

3D SDF for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

3D-SDF for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

PDB for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

3D PDB for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

SMILES for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

INCHI for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

Structure for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

3D Structure for HMDB0040580 (Dihydro-2-methyl-3(2H)-furanthione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra