ChemFOnt: Showing chemical card for 2-Mercapto-3-furan-2-ylpropenoic acid (CFc000227764)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:05 UTC

Chemfont ID

CFc000227764

Molecule Identification

Common Name

2-Mercapto-3-furan-2-ylpropenoic acid

Definition

alpha-Mercapto-beta-(2-furyl)acrylic acid, also known as α-mercapto-β-(2-furyl)acrylate or 2-mercapto-3-furan-2-ylpropenoic acid, 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. Based on a literature review very few articles have been published on alpha-Mercapto-beta-(2-furyl)acrylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Mercapto-b-(2-furyl)acrylate	Generator
a-Mercapto-b-(2-furyl)acrylic acid	Generator
alpha-Mercapto-beta-(2-furyl)acrylate	Generator
Α-mercapto-β-(2-furyl)acrylate	Generator
Α-mercapto-β-(2-furyl)acrylic acid	Generator
2-Mercapto-3-furan-2-ylpropenoic acid	MeSH
alpha-Mercapto-beta-(2-furan)acrylic acid	MeSH
2-Mercapto-3-furan-2-ylpropenoate	Generator

Chemical Formula

C₇H₆O₃S

Average Molecular Weight

170.18

Monoisotopic Molecular Weight

170.003765227

IUPAC Name

3-(furan-2-yl)-2-sulfanylprop-2-enoic acid

Traditional Name

3-(furan-2-yl)-2-sulfanylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(S)=CC1=CC=CO1

InChI Identifier

InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,11H,(H,8,9)

InChI Key

UTSNNYDOCFFEBQ-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
Thioenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.19	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.55 m³·mol⁻¹	ChemAxon
Polarizability	15.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248229

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20482541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115309

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Mercapto-3-furan-2-ylpropenoic acid (CFc000227764)

MOL for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

3D MOL for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

3D SDF for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

3D-SDF for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

PDB for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

3D PDB for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

SMILES for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

INCHI for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

Structure for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)

3D Structure for CFc000227764 (2-Mercapto-3-furan-2-ylpropenoic acid)