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

• ChemBase ID: 268938
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N#Cc1ccc(SC(C(=O)O)C)cc1
• Canonical SMILES: CC(C(=O)O)Sc1ccc(cc1)C#N
• InChI: InChI=1S/C10H9NO2S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
• InChIKey: OOWMGGUFCSGNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135480
• PubChem SID: 164324848
• PubChem CID: 43188327

CALCULATED PROPERTIES

• Acid pKa: 3.006253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2639012
• LogD (pH = 7.4): -1.2808722
• Log P: 2.192973
• Molar Refractivity: 55.2646 cm^3
• Polarizability: 21.24918 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%