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

• ChemBase ID: 249500
• Molecular Formular: C9H12ClNOS2
• Molecular Mass: 249.78068
• Monoisotopic Mass: 249.00488369
• SMILES: s1c(ccc1)CSCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1cccs1
• InChI: InChI=1S/C9H12ClNOS2/c10-6-9(12)11-3-5-13-7-8-2-1-4-14-8/h1-2,4H,3,5-7H2,(H,11,12)
• InChIKey: LUTDFVJJXTZAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(thiophen-2-ylmethyl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(thiophen-2-ylmethyl)sulfanyl]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[(thien-2-ylmethyl)thio]ethyl}acetamide

Database IDs

• MDL Number: MFCD06655856
• PubChem SID: 164305410
• PubChem CID: 4962433

CALCULATED PROPERTIES

• Acid pKa: 13.099271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.056677
• LogD (pH = 7.4): 2.0566764
• Log P: 2.056677
• Molar Refractivity: 62.9474 cm^3
• Polarizability: 24.334316 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 48°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%