Basic information
- CAS
58844-67-0- Standard SMILES
Cc1cccc(Sc2ccccc2C(=O)O)c1C- InChIKey
IUHMFGGYIMDALM-UHFFFAOYSA-N- Molecular formula
- C15H14O2S
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.07145086
Names & identifiers
- Preferred name
- Benzoic acid, 2-((2,3-dimethylphenyl)thio)-
- IUPAC
- 2-(2,3-dimethylphenyl)sulfanylbenzoic acid
- English name
- 2-[(2,3-Dimethylphenyl)thio]benzoic acid
- Molecular formula
- C15H14O2S
- Molecular weight
- 258.34
Names & synonyms
o-((2,3-Xylyl)thio)benzoic acid58844-67-0BRN 21223502-((2,3-Dimethylphenyl)thio)benzoic acidBenzoic acid, 2-((2,3-dimethylphenyl)thio)-BENZOIC ACID, o-((2,3-XYLYL)THIO)-2-[(2,3-Dimethylphenyl)thio]benzoic acidRefChem:326609Benzoic acid, 2-((2,3-dimethylphenyl)thio)-(9CI)2-[(2,3-DIMETHYLPHENYL)SULFANYL]BENZOIC ACIDCHEMBL3277068DTXSID20974350
Show more names
Benzoic acid, 2-[(2,3-dimethylphenyl)thio]-
DB-260464
Database identifiers
- CAS
58844-67-0- PubChem CID
- 42854
- DTXSID
DTXSID20974350- ChEMBL
CHEMBL3277068- Nikkaji
- J87.861H
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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