Showing Compound 2-[(Isopropylthio)methyl]furan (FDB015035)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2015-07-20 23:14:02 UTC

Primary ID

FDB015035

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-[(Isopropylthio)methyl]furan

Description

2-[(Isopropylthio)methyl]furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-[(Isopropylthio)methyl]furan is a coffee, floral, and meaty tasting compound. Based on a literature review very few articles have been published on 2-[(Isopropylthio)methyl]furan.

CAS Number

1883-78-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Furylmethyl isopropyl sulfide	HMDB
2-[[(1-Methylethyl)thio]methyl]furan	HMDB
2-[[(1-Methylethyl)thio]methyl]furan, 9ci	HMDB
FEMA 3161	HMDB
Furfuryl isopropyl sulfide	HMDB
2-[(Propan-2-ylsulphanyl)methyl]furan	Generator
2-[[(1-Methylethyl)thio]methyl]furan, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.36 m³·mol⁻¹	ChemAxon
Polarizability	17.89 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

Chemical Formula

C8H12OS

IUPAC name

2-[(propan-2-ylsulfanyl)methyl]furan

InChI Identifier

InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

InChI Key

WCHRNAKORAINOJ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)SCC1=CC=CO1

Average Molecular Weight

156.245

Monoisotopic Molecular Weight

156.060885696

Classification

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp12 79-80°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-[(Isopropylthio)methyl]furan, non-derivatized, GC-MS Spectrum	splash10-001i-9100000000-00f793439471b2cd53b7	Spectrum
GC-MS	2-[(Isopropylthio)methyl]furan, non-derivatized, GC-MS Spectrum	splash10-001i-9100000000-00f793439471b2cd53b7	Spectrum
Predicted GC-MS	2-[(Isopropylthio)methyl]furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9200000000-f165debae41390965713	Spectrum
Predicted GC-MS	2-[(Isopropylthio)methyl]furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-e8a6f9caf44f974595bf	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar0-5900000000-b2b841ce84e3fc217ade	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-7a9e8c3aa1537ed3fa0d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-dbb54b28a9b3c2b37c10	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-96d860209fdb977a0bb7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gx1-9100000000-ab94c8e058fc4911324a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-1ca7fbeca547fbbe09e7	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9300000000-8e666d33fb8c5cbe4c21	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-8c2541cfc324cffbaad9	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-1f2e37fbacfb6bb5f409	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-f3d108c25da716558c0e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0300-9200000000-62803634458720971fd4	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55221

ChEMBL ID

CHEMBL3182667

KEGG Compound ID

Not Available

Pubchem Compound ID

61282

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36181

CRC / DFC (Dictionary of Food Compounds) ID

JXY34-A:JXY34-A

EAFUS ID

1422

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1024381

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
savory	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.