2-{[(4-cyanophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 258669
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N#Cc1ccc(cc1)CSCC(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)CSCC(=O)O
• InChI: InChI=1S/C10H9NO2S/c11-5-8-1-3-9(4-2-8)6-14-7-10(12)13/h1-4H,6-7H2,(H,12,13)
• InChIKey: YAPZRBCKDSHRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01030701
• PubChem SID: 164314579
• PubChem CID: 802613

CALCULATED PROPERTIES

• Acid pKa: 3.4208856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20056874
• LogD (pH = 7.4): -1.5305209
• Log P: 1.8670202
• Molar Refractivity: 55.5073 cm^3
• Polarizability: 21.266376 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%