2-[(2-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
Basic information
- CAS
445218-64-4- Standard SMILES
O=C(O)c1cccnc1Sc1ccccc1Cl- InChIKey
YMCMJFXYOSGRJU-UHFFFAOYSA-N- Molecular formula
- C12H8ClNO2S
- Average molar mass
- 265.72 g/mol
- Monoisotopic mass
- 264.9964274
Names & identifiers
- Preferred name
- 2-[(2-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
- IUPAC
- 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylic acid
Names & synonyms
2-[(2-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid445218-64-42-[(2-chlorophenyl)thio]nicotinic acid2-(2-chlorophenyl)sulfanylpyridine-3-carboxylic Acid2-((2-Chlorophenyl)thio)nicotinic acidMLS000774376CHEMBL1339579SCHEMBL14292052DTXSID801331228HMS1748N11HMS2747K17MFCD03232638
Show more names
AKOS008978633SMR000365406CS-0224868EN300-12153F76061AB00653162-02F6469182-[(2-chlorophenyl)sulfanyl]pyridine-3-carboxylicacid
Database identifiers
- CAS
445218-64-4- PubChem CID
- 2545752
- DTXSID
DTXSID801331228- ChEMBL
CHEMBL1339579
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
Solubility37.6 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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