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

• ChemBase ID: 232622
• Molecular Formular: C10H18ClNO3S
• Molecular Mass: 267.77282
• Monoisotopic Mass: 267.06959212
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)C(CC)C)CC1
• Canonical SMILES: CCC(N(C1CCS(=O)(=O)C1)C(=O)CCl)C
• InChI: InChI=1S/C10H18ClNO3S/c1-3-8(2)12(10(13)6-11)9-4-5-16(14,15)7-9/h8-9H,3-7H2,1-2H3
• InChIKey: OYNIAFDLRPXDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619535
• PubChem SID: 164288532
• PubChem CID: 3799594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.030396601
• LogD (pH = 7.4): 0.030396601
• Log P: 0.030396601
• Molar Refractivity: 63.2549 cm^3
• Polarizability: 25.735764 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%