ContaminantDB: 2-TETRAHYDROFURFURYL 2-MERCAPTOPROPIONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:28 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007640

Identification

Common Name

2-TETRAHYDROFURFURYL 2-MERCAPTOPROPIONATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Oxolan-2-yl)methyl 2-sulfanylpropanoic acid	Generator
(Oxolan-2-yl)methyl 2-sulphanylpropanoate	Generator
(Oxolan-2-yl)methyl 2-sulphanylpropanoic acid	Generator

Chemical Formula

C₈H₁₄O₃S

Average Molecular Mass

190.260 g/mol

Monoisotopic Mass

190.066 g/mol

CAS Registry Number

99253-91-5

IUPAC Name

(oxolan-2-yl)methyl 2-sulfanylpropanoate

Traditional Name

oxolan-2-ylmethyl 2-sulfanylpropanoate

SMILES

CC(S)C(=O)OCC1CCCO1

InChI Identifier

InChI=1S/C8H14O3S/c1-6(12)8(9)11-5-7-3-2-4-10-7/h6-7,12H,2-5H2,1H3

InChI Key

GPTNPEYKJNADPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.27 g/L	ALOGPS
logP	1.48	ALOGPS
logP	1.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.99 m³·mol⁻¹	ChemAxon
Polarizability	20.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-8900000000-8419d12af9546d84aaf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-aeaa85758c27e8d84e8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9000000000-2be586dd3e6dcd12d494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-6900000000-9a5d98a1728a25f93a52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac9-9500000000-4f2d8054a0763afe0c92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05a9-9200000000-10176efc852c985533ba	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-TETRAHYDROFURFURYL 2-MERCAPTOPROPIONATE (CHEM007640)

Structure for CHEM007640: 2-TETRAHYDROFURFURYL 2-MERCAPTOPROPIONATE