2H,3H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one

• ChemBase ID: 309730
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1[nH]c(=O)cc2c1CCSC2
• Canonical SMILES: C1SCCc2c1cc(=O)[nH]n2
• InChI: InChI=1S/C7H8N2OS/c10-7-3-5-4-11-2-1-6(5)8-9-7/h3H,1-2,4H2,(H,9,10)
• InChIKey: ABZPDOZOYXXXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one
• IUPAC Traditional name: 2H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one
• Synonyms: 7,8-dihydro-2H-thiopyrano[4,3-c]pyridazin-3(5H)-one

Database IDs

• MDL Number: MFCD20502921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29082143
• LogD (pH = 7.4): 0.29061422
• Log P: 0.29082412
• Molar Refractivity: 45.4383 cm^3
• Polarizability: 16.943691 Å^3
• Polar Surface Area: 41.46 Å^2