3-(4-chlorobutyl)-2$l^{6}-thia-3-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione

• ChemBase ID: 86827
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: S1(=O)(=O)N(c2cccc3cccc1c23)CCCCCl
• Canonical SMILES: ClCCCCN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C14H14ClNO2S/c15-9-1-2-10-16-12-7-3-5-11-6-4-8-13(14(11)12)19(16,17)18/h3-8H,1-2,9-10H2
• InChIKey: IZUXFKOQISEJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobutyl)-2$l^{6}-thia-3-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione
• IUPAC Traditional name: 3-(4-chlorobutyl)-2$l^{6}-thia-3-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione
• Synonyms: 2-(4-chlorobutyl)-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-dione

Database IDs

• MDL Number: MFCD02180844
• PubChem SID: 162073943
• PubChem CID: 2800406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9426303
• LogD (pH = 7.4): 2.9426303
• Log P: 2.9426303
• Molar Refractivity: 77.0324 cm^3
• Polarizability: 31.55035 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true