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

• ChemBase ID: 251742
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c1(c(C#N)ccs1)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1ccsc1NC(=O)C(Cl)C
• InChI: InChI=1S/C8H7ClN2OS/c1-5(9)7(12)11-8-6(4-10)2-3-13-8/h2-3,5H,1H3,(H,11,12)
• InChIKey: LPLPGROPGQEDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08245269
• PubChem SID: 164307652
• PubChem CID: 16226999

CALCULATED PROPERTIES

• Acid pKa: 10.077965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1195874
• LogD (pH = 7.4): 2.1187332
• Log P: 2.1195984
• Molar Refractivity: 52.1554 cm^3
• Polarizability: 19.488317 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%