ChemFOnt: Showing chemical card for 2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid (CFc000131716)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:01 UTC

Chemfont ID

CFc000131716

Molecule Identification

Common Name

2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid

Definition

2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on 2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(Methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylate	Generator
2-[(Methylsulphanyl)methyl]-3-phenyloxirane-2-carboxylate	Generator
2-[(Methylsulphanyl)methyl]-3-phenyloxirane-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₂O₃S

Average Molecular Weight

224.27

Monoisotopic Molecular Weight

224.05071542

IUPAC Name

2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid

Traditional Name

2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CSCC1(OC1C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12O3S/c1-15-7-11(10(12)13)9(14-11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)

InChI Key

WRFWEWKNXGDYFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxirane carboxylic acid
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Oxacycle
Dialkylthioether
Organosulfur compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	1.72	ALOGPS
logP	2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.25 m³·mol⁻¹	ChemAxon
Polarizability	22.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0151307

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid (CFc000131716)

MOL for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

3D MOL for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

3D SDF for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

3D-SDF for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

PDB for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

3D PDB for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

SMILES for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

INCHI for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

Structure for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)

3D Structure for CFc000131716 (2-[(methylsulfanyl)methyl]-3-phenyloxirane-2-carboxylic acid)