2-chloro-N-(thian-4-ylmethyl)acetamide

• ChemBase ID: 274365
• Molecular Formular: C8H14ClNOS
• Molecular Mass: 207.72086
• Monoisotopic Mass: 207.04846275
• SMILES: C(=O)(NCC1CCSCC1)CCl
• Canonical SMILES: ClCC(=O)NCC1CCSCC1
• InChI: InChI=1S/C8H14ClNOS/c9-5-8(11)10-6-7-1-3-12-4-2-7/h7H,1-6H2,(H,10,11)
• InChIKey: LWLPKEFQRSDKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(thian-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(thian-4-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(thian-4-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD18838790
• PubChem SID: 164330275
• PubChem CID: 54593136

CALCULATED PROPERTIES

• Acid pKa: 13.363559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0439925
• LogD (pH = 7.4): 1.0439922
• Log P: 1.0439925
• Molar Refractivity: 53.3869 cm^3
• Polarizability: 20.86219 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%