3-(4-{[(2-Chloroethyl)sulfanyl]methyl}phenyl)propanoic acid
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Basic information
- CAS
6951-12-8- Standard SMILES
O=C(O)CCc1ccc(CSCCCl)cc1- InChIKey
HERXCPLQLPGVGR-UHFFFAOYSA-N- Molecular formula
- C12H15ClO2S
- Average molar mass
- 258.76 g/mol
- Monoisotopic mass
- 258.0481286
Names & identifiers
- Preferred name
- 3-(4-{[(2-Chloroethyl)sulfanyl]methyl}phenyl)propanoic acid
- IUPAC
- 3-[4-(2-chloroethylsulfanylmethyl)phenyl]propanoic acid
- English name
- 3-[4-(2-chloroethylsulfanylmethyl)phenyl]propanoic acid
- Molecular formula
- C12H15ClO2S
- Molecular weight
- 258.76
Names & synonyms
6951-12-83-(4-{[(2-chloroethyl)sulfanyl]methyl}phenyl)propanoic acidNSC50747DTXSID40287378NSC-50747Benzenepropanoic acid, 4-[[(2-chloroethyl)thio]methyl]-3-[4-(2-chloroethylsulfanylmethyl)phenyl]propanoic acid
Database identifiers
- CAS
6951-12-8- PubChem CID
- 242276
- DTXSID
DTXSID40287378
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 203
Related reactions
0 records
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Compound notes
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