7,7-dimethyl-9-(sulfinooxy)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-ium

• ChemBase ID: 126274
• Molecular Formular: C12H15N2O3S+
• Molecular Mass: 267.3241
• Monoisotopic Mass: 267.08033835
• SMILES: O=S(O)Oc1ccc2c3c1[N+](CCc3c[nH]2)(C)C
• Canonical SMILES: OS(=O)Oc1ccc2c3c1[N+](C)(C)CCc3c[nH]2
• InChI: InChI=1S/C12H14N2O3S/c1-14(2)6-5-8-7-13-9-3-4-10(17-18(15)16)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1
• InChIKey: XFIMEMVNMWDPRW-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-9-(sulfinooxy)-2,7-diazatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-7-ium
• IUPAC Traditional name: 7,7-dimethyl-9-(sulfinooxy)-2,7-diazatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),3,8(12),9-tetraen-7-ium
• Synonyms: Bufothionine

Database IDs

• PubChem SID: 162220613
• PubChem CID: 5315536
• Chemspider ID: 4474818
• Wikipedia Title: Bufothionine

CALCULATED PROPERTIES

• Acid pKa: -2.609235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1293069
• LogD (pH = 7.4): -1.1293069
• Log P: -3.223485
• Molar Refractivity: 80.6052 cm^3
• Polarizability: 28.253197 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true