{5,7-dimethyl-1,3,4λ5,8-[1,3λ5,4]thiadiazolo[3,2-a]pyrimidin-4-ylium-2-yl}sulfanide

• ChemBase ID: 230015
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: [n+]12c(sc(n1)[S-])nc(cc2C)C
• Canonical SMILES: Cc1cc(C)[n+]2c(n1)sc(n2)[S-]
• InChI: InChI=1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3
• InChIKey: JQJIIAGVULRAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5,7-dimethyl-1,3,4λ^5,8-[1,3λ^5,4]thiadiazolo[3,2-a]pyrimidin-4-ylium-2-yl}sulfanide
• IUPAC Traditional name: {5,7-dimethyl-1,3,4λ^5,8-[1,3λ^5,4]thiadiazolo[3,2-a]pyrimidin-4-ylium-2-yl}sulfanide
• Synonyms: 5,7-dimethyl[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate

Database IDs

• CAS Number: 87253-83-6
• MDL Number: MFCD00182902
• PubChem SID: 164285925
• PubChem CID: 786277

CALCULATED PROPERTIES

• Acid pKa: 6.4441724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.123424314
• LogD (pH = 7.4): 0.8135325
• Log P: -1.7892742
• Molar Refractivity: 70.03 cm^3
• Polarizability: 19.667494 Å^3
• Polar Surface Area: 29.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.986

Product Information

• Purity: 95%