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

• ChemBase ID: 231934
• Molecular Formular: C8H14ClNO3S
• Molecular Mass: 239.71966
• Monoisotopic Mass: 239.03829199
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCl
• InChI: InChI=1S/C8H14ClNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3
• InChIKey: KHPZISZMSODHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• Synonyms: 2-Chloro-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N-ethyl-acetamide

Database IDs

• MDL Number: MFCD03985183
• PubChem SID: 164287844
• PubChem CID: 3161033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9087008
• LogD (pH = 7.4): -0.9087008
• Log P: -0.9087008
• Molar Refractivity: 54.3121 cm^3
• Polarizability: 22.095789 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.513

Product Information

• Purity: 95%