2-chloro-N-cyclohexyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 234224
• Molecular Formular: C12H20ClNO3S
• Molecular Mass: 293.8101
• Monoisotopic Mass: 293.08524219
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)C2CCCCC2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)C1CCCCC1
• InChI: InChI=1S/C12H20ClNO3S/c13-8-12(15)14(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h10-11H,1-9H2
• InChIKey: NEISTALGUSTYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: 2-chloro-N-cyclohexyl-N-(1,1-dioxidotetrahydrothien-3-yl)acetamide

Database IDs

• MDL Number: MFCD05266698
• PubChem SID: 164290134
• PubChem CID: 3581036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53376174
• LogD (pH = 7.4): 0.53376174
• Log P: 0.53376174
• Molar Refractivity: 70.5777 cm^3
• Polarizability: 28.676327 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%