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

• ChemBase ID: 251749
• Molecular Formular: C8H14ClNO3S
• Molecular Mass: 239.71966
• Monoisotopic Mass: 239.03829199
• SMILES: S1(=O)(=O)CC(N(C(=O)C(Cl)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)C(Cl)C
• InChI: InChI=1S/C8H14ClNO3S/c1-6(9)8(11)10(2)7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3
• InChIKey: RPHWRLFASWBELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08261058
• PubChem SID: 164307659
• PubChem CID: 16227004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6967445
• LogD (pH = 7.4): -0.6967445
• Log P: -0.6967445
• Molar Refractivity: 54.0574 cm^3
• Polarizability: 22.096685 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.513

Product Information

• Purity: 95%