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

• ChemBase ID: 31301
• Molecular Formular: C10H18ClNO3S
• Molecular Mass: 267.77282
• Monoisotopic Mass: 267.06959212
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CC(C)C)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)CC(C)C
• InChI: InChI=1S/C10H18ClNO3S/c1-8(2)6-12(10(13)5-11)9-3-4-16(14,15)7-9/h8-9H,3-7H2,1-2H3
• InChIKey: VSEHIJZDKSGPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617890
• PubChem SID: 160994608
• PubChem CID: 3762851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.021205597
• LogD (pH = 7.4): -0.021205597
• Log P: -0.021205597
• Molar Refractivity: 63.3077 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

• Melting Point: 150 - 155°C
• Hydrophobicity(logP): 0.415

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%