2-chloro-N-[4-(cyanosulfanyl)-2-fluorophenyl]acetamide

• ChemBase ID: 233828
• Molecular Formular: C9H6ClFN2OS
• Molecular Mass: 244.6731432
• Monoisotopic Mass: 243.98733972
• SMILES: C(#N)Sc1cc(c(NC(=O)CCl)cc1)F
• Canonical SMILES: N#CSc1ccc(c(c1)F)NC(=O)CCl
• InChI: InChI=1S/C9H6ClFN2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14)
• InChIKey: KCXMHBXYHRPGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(cyanosulfanyl)-2-fluorophenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(cyanosulfanyl)-2-fluorophenyl]acetamide
• Synonyms: 4-[(chloroacetyl)amino]-3-fluorophenyl thiocyanate

Database IDs

• MDL Number: MFCD04625425
• PubChem SID: 164289738
• PubChem CID: 2404974

CALCULATED PROPERTIES

• Acid pKa: 11.404058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1884012
• LogD (pH = 7.4): 2.1883607
• Log P: 2.1884017
• Molar Refractivity: 59.756 cm^3
• Polarizability: 21.58977 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%