2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide

• ChemBase ID: 73893
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: o1cccc1CSCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1ccco1
• InChI: InChI=1S/C9H12ClNO2S/c10-6-9(12)11-3-5-14-7-8-2-1-4-13-8/h1-2,4H,3,5-7H2,(H,11,12)
• InChIKey: WCIBPOVANIANTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide
• Synonyms: N-Chloroacetyl-2-furfurylthioethylamine

Database IDs

• MDL Number: MFCD01764014
• PubChem SID: 162038812
• PubChem CID: 1989113

CALCULATED PROPERTIES

• Acid pKa: 12.586889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.048135
• LogD (pH = 7.4): 1.0481325
• Log P: 1.048135
• Molar Refractivity: 58.4484 cm^3
• Polarizability: 22.558794 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Storage Warning: Irritant