2-sulfanyl-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

• ChemBase ID: 113599
• Molecular Formular: C6H7N3OS2
• Molecular Mass: 201.26928
• Monoisotopic Mass: 201.00305386
• SMILES: c12=NC(=O)CCCn2nc(s1)S
• Canonical SMILES: Sc1nn2c(=NC(=O)CCC2)s1
• InChI: InChI=1S/C6H7N3OS2/c10-4-2-1-3-9-5(7-4)12-6(11)8-9/h1-3H2,(H,8,11)
• InChIKey: AZYCMJOJOVIFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• IUPAC Traditional name: 2-sulfanyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• Synonyms: 2-mercapto-6,7-dihydro[1,3,4]thiadiazolo[3,2-{a}][1,3]diazepin-8(5{H})-one

Database IDs

• MDL Number: MFCD04440711
• PubChem SID: 162098556
• PubChem CID: 2770932

CALCULATED PROPERTIES

• Acid pKa: 5.9852853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1246789
• LogD (pH = 7.4): 0.26418427
• Log P: 1.2374882
• Molar Refractivity: 50.1424 cm^3
• Polarizability: 19.246973 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.935

Product Information

• Purity: 95+%