2-[(2-phenoxyethyl)sulfanyl]acetic acid

• ChemBase ID: 82785
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: O=C(O)CSCCOc1ccccc1
• Canonical SMILES: OC(=O)CSCCOc1ccccc1
• InChI: InChI=1S/C10H12O3S/c11-10(12)8-14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: SHWKIHWUFNTMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75434-70-7
• MDL Number: MFCD00085152
• PubChem SID: 162069904
• PubChem CID: 2779087

CALCULATED PROPERTIES

• Acid pKa: 4.037559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3011365
• LogD (pH = 7.4): -1.3625389
• Log P: 1.7745931
• Molar Refractivity: 55.8793 cm^3
• Polarizability: 21.960196 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%