2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one

• ChemBase ID: 311293
• Molecular Formular: C12H11NOS2
• Molecular Mass: 249.35184
• Monoisotopic Mass: 249.02820598
• SMILES: c1(nc2c(s1)cccc2)SCC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H11NOS2/c14-10(8-5-6-8)7-15-12-13-9-3-1-2-4-11(9)16-12/h1-4,8H,5-7H2
• InChIKey: REJPVPZBYINWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclopropylethanone
• Synonyms: 2-(1,3-benzothiazol-2-ylthio)-1-cyclopropylethanone

Database IDs

• CAS Number: 337488-10-5
• MDL Number: MFCD01574365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7019951
• LogD (pH = 7.4): 3.70201
• Log P: 3.7020102
• Molar Refractivity: 66.5434 cm^3
• Polarizability: 27.249346 Å^3
• Polar Surface Area: 29.96 Å^2