2-{[(3-methylphenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 234122
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(O)CSCc1cc(ccc1)C
• Canonical SMILES: OC(=O)CSCc1cccc(c1)C
• InChI: InChI=1S/C10H12O2S/c1-8-3-2-4-9(5-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: RHZMAMPKKQBGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3-methylphenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(3-methylbenzyl)thio]acetic acid

Database IDs

• CAS Number: 34722-35-5
• MDL Number: MFCD05263737
• PubChem SID: 164290032
• PubChem CID: 3727896

CALCULATED PROPERTIES

• Acid pKa: 4.5199556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5022798
• LogD (pH = 7.4): -0.26842946
• Log P: 2.5243454
• Molar Refractivity: 54.8269 cm^3
• Polarizability: 21.189573 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%