1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one

• ChemBase ID: 161966
• Molecular Formular: C13H11ClOS2
• Molecular Mass: 282.80884
• Monoisotopic Mass: 281.99398465
• SMILES: c1(cc(c(s1)SCc1ccccc1)C(=O)C)Cl
• Canonical SMILES: Clc1cc(c(s1)SCc1ccccc1)C(=O)C
• InChI: InChI=1S/C13H11ClOS2/c1-9(15)11-7-12(14)17-13(11)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: REGHIPPKDCMIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethanone
• Synonyms: 1-[5-Chloro-2-[(phenylmethyl)thio]-3-thienyl]ethanone; 1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone

Database IDs

• CAS Number: 160982-09-2
• PubChem SID: 162256101
• PubChem CID: 9808823

CALCULATED PROPERTIES

• Acid pKa: 15.206854
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.496284
• LogD (pH = 7.4): 4.496284
• Log P: 4.496284
• Molar Refractivity: 74.1119 cm^3
• Polarizability: 29.15387 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B315050

Reagent used in the preparation of carbonic anhydrase inhibitors.