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

• ChemBase ID: 249445
• Molecular Formular: C11H14ClNO3S2
• Molecular Mass: 307.81676
• Monoisotopic Mass: 307.01036299
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)Cc2sccc2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)Cc1cccs1
• InChI: InChI=1S/C11H14ClNO3S2/c12-6-11(14)13(7-10-2-1-4-17-10)9-3-5-18(15,16)8-9/h1-2,4,9H,3,5-8H2
• InChIKey: QYGLEXRUOCVCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655813
• PubChem SID: 164305355
• PubChem CID: 4962388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37184572
• LogD (pH = 7.4): 0.37184572
• Log P: 0.37184572
• Molar Refractivity: 71.066 cm^3
• Polarizability: 28.50514 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%