3-[(3-chlorophenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235794
• Molecular Formular: C10H10ClNO2S
• Molecular Mass: 243.7099
• Monoisotopic Mass: 243.01207725
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H10ClNO2S/c11-8-2-1-3-9(6-8)12-10-4-5-15(13,14)7-10/h1-6,10,12H,7H2
• InChIKey: UGUVUDMRBPYWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(3-chlorophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-[(3-chlorophenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00724346
• PubChem SID: 164291704
• PubChem CID: 2973444

CALCULATED PROPERTIES

• Acid pKa: 14.8031845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1447886
• LogD (pH = 7.4): 1.1462977
• Log P: 1.146317
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 23.94155 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%