4-[(ethylsulfanyl)methyl]benzoic acid

• ChemBase ID: 261636
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(c1ccc(cc1)CSCC)O
• Canonical SMILES: CCSCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-2-13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: BPZWKXQRFALHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(ethylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(ethylsulfanyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD11136003
• PubChem SID: 164317546
• PubChem CID: 28412560

CALCULATED PROPERTIES

• Acid pKa: 4.0661793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3088307
• LogD (pH = 7.4): -0.36500254
• Log P: 2.7548876
• Molar Refractivity: 55.6075 cm^3
• Polarizability: 21.23279 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%