11-(methylsulfanyl)-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-amine

• ChemBase ID: 113311
• Molecular Formular: C9H7N3S3
• Molecular Mass: 253.36698
• Monoisotopic Mass: 252.98021024
• SMILES: c12c3sc(nc3ccc2nc(s1)N)SC
• Canonical SMILES: CSc1nc2c(s1)c1sc(nc1cc2)N
• InChI: InChI=1S/C9H7N3S3/c1-13-9-12-5-3-2-4-6(7(5)15-9)14-8(10)11-4/h2-3H,1H3,(H2,10,11)
• InChIKey: GEJIJMJSUPHWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(methylsulfanyl)-3,12-dithia-5,10-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,10-pentaen-4-amine
• IUPAC Traditional name: 11-(methylsulfanyl)-3,12-dithia-5,10-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,10-pentaen-4-amine
• Synonyms: 7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-amine

Database IDs

• MDL Number: MFCD03030155
• PubChem SID: 162098799
• PubChem CID: 2049593

CALCULATED PROPERTIES

• Acid pKa: 16.251331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4054065
• LogD (pH = 7.4): 3.4212823
• Log P: 3.421489
• Molar Refractivity: 64.6053 cm^3
• Polarizability: 26.973957 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.654

Product Information

• Purity: 95+%