2-(methylsulfanyl)-6-nitro-1,3-benzothiazole

• ChemBase ID: 82806
• Molecular Formular: C8H6N2O2S2
• Molecular Mass: 226.27544
• Monoisotopic Mass: 225.98706944
• SMILES: [N+](=O)(c1cc2c(cc1)nc(s2)SC)[O-]
• Canonical SMILES: CSc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S2/c1-13-8-9-6-3-2-5(10(11)12)4-7(6)14-8/h2-4H,1H3
• InChIKey: UGURRSVQWLYDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-(methylsulfanyl)-6-nitro-1,3-benzothiazole
• Synonyms: 2-(methylthio)-6-nitro-1,3-benzothiazole

Database IDs

• CAS Number: 3621-99-6
• MDL Number: MFCD00085141
• PubChem SID: 162069925
• PubChem CID: 305552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3659189
• LogD (pH = 7.4): 3.365923
• Log P: 3.3659232
• Molar Refractivity: 56.6856 cm^3
• Polarizability: 22.430216 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true