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

• ChemBase ID: 232531
• Molecular Formular: C9H16ClNO3S
• Molecular Mass: 253.74624
• Monoisotopic Mass: 253.05394206
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CCC)CC1
• Canonical SMILES: CCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• InChI: InChI=1S/C9H16ClNO3S/c1-2-4-11(9(12)6-10)8-3-5-15(13,14)7-8/h8H,2-7H2,1H3
• InChIKey: VLMQHOJWRWMEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617228
• PubChem SID: 164288441
• PubChem CID: 3813491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38617843
• LogD (pH = 7.4): -0.38617843
• Log P: -0.38617843
• Molar Refractivity: 58.8361 cm^3
• Polarizability: 23.91416 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%