11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-2(7),9,11-trien-13-one

• ChemBase ID: 242800
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n12c(sc3c2CCCC3)nc(cc1=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H11ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h5H,1-4,6H2
• InChIKey: LPIZOCZYLLJORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2(7),9,11-trien-13-one
• IUPAC Traditional name: 11-(chloromethyl)-8-thia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2(7),9,11-trien-13-one
• Synonyms: 2-(chloromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

Database IDs

• MDL Number: MFCD06373452
• PubChem SID: 164298710
• PubChem CID: 2534975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4591377
• LogD (pH = 7.4): 2.4591377
• Log P: 2.4591377
• Molar Refractivity: 69.0197 cm^3
• Polarizability: 25.206722 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%