ChemFOnt: Showing chemical card for (2E)-3-(methylsulfanyl)prop-2-enoic acid (CFc000163293)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:01 UTC

Chemfont ID

CFc000163293

Molecule Identification

Common Name

(2E)-3-(methylsulfanyl)prop-2-enoic acid

Definition

3-(methylsulfanyl)prop-2-enoic acid, also known as 3-methylthioacrylic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review very few articles have been published on 3-(methylsulfanyl)prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methylsulfanyl)prop-2-enoate	Generator
3-(Methylsulphanyl)prop-2-enoate	Generator
3-(Methylsulphanyl)prop-2-enoic acid	Generator
3-Methylthioacrylic acid	MeSH

Chemical Formula

C₄H₆O₂S

Average Molecular Weight

118.15

Monoisotopic Molecular Weight

118.008850607

IUPAC Name

(2E)-3-(methylsulfanyl)prop-2-enoic acid

Traditional Name

(2E)-3-(methylsulfanyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(SC)=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

InChI Key

RCZLOQQOUWHMIS-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Unsaturated fatty acid
Vinylogous thioester
Acrylic acid or derivatives
Thioenolether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.9 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.77	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.14 m³·mol⁻¹	ChemAxon
Polarizability	11.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0182885

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4945633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-3-(methylsulfanyl)prop-2-enoic acid (CFc000163293)

MOL for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

3D MOL for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

3D SDF for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

3D-SDF for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

PDB for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

3D PDB for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

SMILES for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

INCHI for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

Structure for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)

3D Structure for CFc000163293 ((2E)-3-(methylsulfanyl)prop-2-enoic acid)