ContaminantDB: 5-METHYLFURFURYLMERCAPTAN

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:15:32 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006586

Identification

Common Name

5-METHYLFURFURYLMERCAPTAN

Class

Small Molecule

Description

5-Methyl-2-furanmethanethiol is found in cereals and cereal products. Cysteine-derived Maillard product. 5-Methyl-2-furanmethanethiol is a constituent of coffee, roasted sesame and yeast-extract volatiles.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-Methyl-2-furyl)methanethiol	HMDB
2-(Mercaptomethyl)-5-methylfuran	HMDB
2-Methyl-5-thiomethylfuran	HMDB
5-Methyl-2-furfurylmercaptan	HMDB
5-Methyl-2-furfurylthiol	HMDB
5-Methylfurfuryl mercaptan	HMDB

Chemical Formula

C₆H₈OS

Average Molecular Mass

128.192 g/mol

Monoisotopic Mass

128.030 g/mol

CAS Registry Number

59303-05-8

IUPAC Name

(5-methylfuran-2-yl)methanethiol

Traditional Name

(5-methylfuran-2-yl)methanethiol

SMILES

CC1=CC=C(CS)O1

InChI Identifier

InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3

InChI Key

MGLMZOFGBDYNMH-UHFFFAOYSA-N

Chemical Taxonomy

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
Alkylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.56	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.6 m³·mol⁻¹	ChemAxon
Polarizability	14.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9200000000-da48b4d1b8f306bd513d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-9aecf5a00fb4df712592	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9800000000-e8d8a776b46a3b1c9785	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uea-9100000000-c5e3d37dcaed7587b226	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-73aa60f630af85359fa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9700000000-3457732c2321bd55879d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uyl-9000000000-25e5abc6fc3a4c9b2d35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-9500000000-cc289fc3df24c09f86b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-2ee4c784bb98aa844917	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ug1-9000000000-b06d56cff1c7ae475d3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-fd181ac35fba8c50d0f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9100000000-5f64e89ea5e235963f28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-7fbf8de4b94ab6ca35e9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039800

FooDB ID

FDB019450

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

455235

ChEBI ID

Not Available

PubChem Compound ID

521873

Kegg Compound ID

Not Available

YMDB ID

YMDB01503

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5-METHYLFURFURYLMERCAPTAN (CHEM006586)

Structure for CHEM006586: 5-METHYLFURFURYLMERCAPTAN