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

• ChemBase ID: 253912
• Molecular Formular: C10H18ClNO3S
• Molecular Mass: 267.77282
• Monoisotopic Mass: 267.06959212
• SMILES: S1(=O)(=O)CC(N(C(=O)C(Cl)C)CCC)CC1
• Canonical SMILES: CCCN(C(=O)C(Cl)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H18ClNO3S/c1-3-5-12(10(13)8(2)11)9-4-6-16(14,15)7-9/h8-9H,3-7H2,1-2H3
• InChIKey: BBDODAQQVBHFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686664
• PubChem SID: 164309822
• PubChem CID: 43810464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18258582
• LogD (pH = 7.4): 0.18258582
• Log P: 0.18258582
• Molar Refractivity: 63.33 cm^3
• Polarizability: 25.736673 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%