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

• ChemBase ID: 31302
• Molecular Formular: C10H18ClNO3S
• Molecular Mass: 267.77282
• Monoisotopic Mass: 267.06959212
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CCCC)CC1
• Canonical SMILES: CCCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• InChI: InChI=1S/C10H18ClNO3S/c1-2-3-5-12(10(13)7-11)9-4-6-16(14,15)8-9/h9H,2-8H2,1H3
• InChIKey: VKMJMESXFCNSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide; N-butyl-2-chloro-N-(1,1-dioxo-1$l^{6}-thiolan-3-yl)acetamide
• IUPAC Traditional name: N-butyl-2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide; N-butyl-2-chloro-N-(1,1-dioxo-1$l^{6}-thiolan-3-yl)acetamide
• Synonyms: N-butyl-2-chloro-N-(1,1-dioxidotetrahydrothien-3-yl)acetamide; N-Butyl-2-chloro-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-acetamide

Database IDs

• MDL Number: MFCD04617891
• PubChem SID: 160994609
• PubChem CID: 3860935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05839024
• LogD (pH = 7.4): 0.05839024
• Log P: 0.05839024
• Molar Refractivity: 63.4371 cm^3
• Polarizability: 25.735764 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%