3-(2-bromoethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-2,2-dione

• ChemBase ID: 249750
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: S1(=O)(=O)N(c2c3c1cccc3ccc2)CCBr
• Canonical SMILES: BrCCN1c2cccc3c2c(S1(=O)=O)ccc3
• InChI: InChI=1S/C12H10BrNO2S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)17(14,15)16/h1-6H,7-8H2
• InChIKey: RFBNGWPBQUOUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-2,2-dione
• IUPAC Traditional name: 3-(2-bromoethyl)-2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-2,2-dione
• Synonyms: 2-(2-bromoethyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide

Database IDs

• CAS Number: 131729-17-4
• MDL Number: MFCD07366312
• PubChem SID: 164305660
• PubChem CID: 4962650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5508032
• LogD (pH = 7.4): 2.5508032
• Log P: 2.5508032
• Molar Refractivity: 70.5059 cm^3
• Polarizability: 28.700476 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%