2-[4-(ethylsulfanyl)phenyl]acetic acid

• ChemBase ID: 115883
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(Cc1ccc(SCC)cc1)O
• Canonical SMILES: CCSc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O2S/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: ZVLYXVZYZDRFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(ethylsulfanyl)phenyl]acetic acid
• Synonyms: 2-[4-(ethylsulfanyl)phenyl]acetic acid; (4-Ethylsulfanyl-phenyl)-acetic acid

Database IDs

• MDL Number: MFCD02664816
• PubChem SID: 162100705
• PubChem CID: 5210553

CALCULATED PROPERTIES

• Acid pKa: 4.364523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3278323
• LogD (pH = 7.4): -0.4228533
• Log P: 2.4922411
• Molar Refractivity: 54.9223 cm^3
• Polarizability: 21.242306 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
• Partition Coefficient: 2.78
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%; 95+%