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

• ChemBase ID: 231935
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)Cc2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C13H16ClNO3S/c14-8-13(16)15(9-11-4-2-1-3-5-11)12-6-7-19(17,18)10-12/h1-5,12H,6-10H2
• InChIKey: AFXOINVVLIRMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02360481
• PubChem SID: 164287845
• PubChem CID: 3869555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45896435
• LogD (pH = 7.4): 0.45896435
• Log P: 0.45896435
• Molar Refractivity: 74.1761 cm^3
• Polarizability: 29.752249 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%