2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 120468
• Molecular Formular: C10H9NS2
• Molecular Mass: 207.31516
• Monoisotopic Mass: 207.01764129
• SMILES: c1(nc2c(s1)cccc2)SCC=C
• Canonical SMILES: C=CCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
• InChIKey: BBSXEAQRDHEFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazole
• Synonyms: 2-(allylthio)benzo[d]thiazole

Database IDs

• PubChem SID: 162214821
• PubChem CID: 2771902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.053395
• LogD (pH = 7.4): 4.0534105
• Log P: 4.0534105
• Molar Refractivity: 58.5728 cm^3
• Polarizability: 24.00904 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true