2-[(3-chloro-2-methylphenyl)sulfanyl]acetic acid

• ChemBase ID: 101026
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: c1(c(SCC(=O)O)cccc1Cl)C
• Canonical SMILES: Cc1c(SCC(=O)O)cccc1Cl
• InChI: InChI=1S/C9H9ClO2S/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: MYYDJXQRXGECKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-2-methylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-chloro-2-methylphenyl)sulfanyl]acetic acid
• Synonyms: 2-[(3-chloro-2-methylphenyl)thio]acetic acid

Database IDs

• CAS Number: 6375-67-3
• MDL Number: MFCD00828941
• PubChem SID: 162087574
• PubChem CID: 2801116

CALCULATED PROPERTIES

• Acid pKa: 3.783013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1669747
• LogD (pH = 7.4): -0.38452286
• Log P: 2.8855784
• Molar Refractivity: 54.8951 cm^3
• Polarizability: 21.232409 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%