3-chloro-N-(3-cyanothiophen-2-yl)propanamide

• ChemBase ID: 237486
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c1(c(C#N)ccs1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sccc1C#N
• InChI: InChI=1S/C8H7ClN2OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,1,3H2,(H,11,12)
• InChIKey: MSABSTAUNYDPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-cyanothiophen-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-cyanothiophen-2-yl)propanamide
• Synonyms: 3-chloro-N-(3-cyanothien-2-yl)propanamide

Database IDs

• MDL Number: MFCD06350977
• PubChem SID: 164293396
• PubChem CID: 2094133

CALCULATED PROPERTIES

• Acid pKa: 10.375287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7878413
• LogD (pH = 7.4): 1.7874103
• Log P: 1.7878468
• Molar Refractivity: 52.3609 cm^3
• Polarizability: 19.484936 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%