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

• ChemBase ID: 251759
• Molecular Formular: C9H16ClNO3S
• Molecular Mass: 253.74624
• Monoisotopic Mass: 253.05394206
• SMILES: S1(=O)(=O)CC(N(C(=O)C(Cl)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C(Cl)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H16ClNO3S/c1-3-11(9(12)7(2)10)8-4-5-15(13,14)6-8/h7-8H,3-6H2,1-2H3
• InChIKey: VOIBFKKTLCVMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08261046
• PubChem SID: 164307669
• PubChem CID: 16227007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33993658
• LogD (pH = 7.4): -0.33993658
• Log P: -0.33993658
• Molar Refractivity: 58.806 cm^3
• Polarizability: 23.915064 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%