2-[(1,1-dioxo-2,5-dihydro-1λ6-thiophen-3-yl)sulfanyl]-N-phenylacetamide

• ChemBase ID: 235636
• Molecular Formular: C12H13NO3S2
• Molecular Mass: 283.36652
• Monoisotopic Mass: 283.03368528
• SMILES: S1(=O)(=O)CC(=CC1)SCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CSC1=CCS(=O)(=O)C1
• InChI: InChI=1S/C12H13NO3S2/c14-12(13-10-4-2-1-3-5-10)8-17-11-6-7-18(15,16)9-11/h1-6H,7-9H2,(H,13,14)
• InChIKey: FHKFTUMPIBQYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-2,5-dihydro-1λ^6-thiophen-3-yl)sulfanyl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(1,1-dioxo-2,5-dihydro-1λ^6-thiophen-3-yl)sulfanyl]-N-phenylacetamide
• Synonyms: 2-[(1,1-dioxo-2,5-dihydro-1$l^{6}-thiophen-3-yl)sulfanyl]-N-phenylacetamide

Database IDs

• MDL Number: MFCD22196421
• PubChem SID: 164291546
• PubChem CID: 71755550

CALCULATED PROPERTIES

• Acid pKa: 13.564365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1897254
• LogD (pH = 7.4): 0.18972512
• Log P: 0.1897254
• Molar Refractivity: 75.4828 cm^3
• Polarizability: 28.875795 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.378

Product Information

• Purity: 95%