2-[(4-cyanophenyl)sulfanyl]acetic acid

• ChemBase ID: 270271
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: N#Cc1ccc(SCC(=O)O)cc1
• Canonical SMILES: N#Cc1ccc(cc1)SCC(=O)O
• InChI: InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: KUQOJEIRBXLJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyanophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-cyanophenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-cyanophenyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11135481
• PubChem SID: 164326181
• PubChem CID: 23422874

CALCULATED PROPERTIES

• Acid pKa: 2.9043195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9247255
• LogD (pH = 7.4): -1.8606977
• Log P: 1.6242086
• Molar Refractivity: 50.7707 cm^3
• Polarizability: 19.41352 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%