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

• ChemBase ID: 251705
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: S1(=O)(=O)CC(NC(=O)C(Cl)C)CC1
• Canonical SMILES: O=C(C(Cl)C)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H12ClNO3S/c1-5(8)7(10)9-6-2-3-13(11,12)4-6/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: BOQBZSCQKJUSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262815
• PubChem SID: 164307615
• PubChem CID: 16226970

CALCULATED PROPERTIES

• Acid pKa: 12.38312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92042065
• LogD (pH = 7.4): -0.9204246
• Log P: -0.9204206
• Molar Refractivity: 49.1607 cm^3
• Polarizability: 20.282188 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.9

Product Information

• Purity: 95%