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

• ChemBase ID: 249658
• Molecular Formular: C11H18ClNO3S
• Molecular Mass: 279.78352
• Monoisotopic Mass: 279.06959212
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)C2CCCC2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C11H18ClNO3S/c12-7-11(14)13(9-3-1-2-4-9)10-5-6-17(15,16)8-10/h9-10H,1-8H2
• InChIKey: DEIQINIBCQYWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311005
• PubChem SID: 164305568
• PubChem CID: 4962569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08919309
• LogD (pH = 7.4): 0.08919309
• Log P: 0.08919309
• Molar Refractivity: 65.9767 cm^3
• Polarizability: 26.851871 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%