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

• ChemBase ID: 263749
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: N#Cc1c(SCC(=O)O)cccc1
• Canonical SMILES: N#Cc1ccccc1SCC(=O)O
• InChI: InChI=1S/C9H7NO2S/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: XJMOBJCTKKHPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155589
• PubChem SID: 164319659
• PubChem CID: 28600828

CALCULATED PROPERTIES

• Acid pKa: 2.0529277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5612353
• LogD (pH = 7.4): -1.8987011
• Log P: 1.6242086
• Molar Refractivity: 50.7707 cm^3
• Polarizability: 19.418997 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%