6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one

• ChemBase ID: 234576
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: N1C(=O)C(NNC1=S)(C)C
• Canonical SMILES: S=C1NNC(C(=O)N1)(C)C
• InChI: InChI=1S/C5H9N3OS/c1-5(2)3(9)6-4(10)7-8-5/h8H,1-2H3,(H2,6,7,9,10)
• InChIKey: QUNUNCZHJTZYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one
• IUPAC Traditional name: 6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one
• Synonyms: 6,6-dimethyl-3-thioxo-1,2,4-triazinan-5-one

Database IDs

• CAS Number: 16992-40-8
• MDL Number: MFCD00522533
• PubChem SID: 164290486
• PubChem CID: 1549229

CALCULATED PROPERTIES

• Acid pKa: 9.430118
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.14461903
• LogD (pH = 7.4): 0.14071698
• Log P: 0.14470355
• Molar Refractivity: 52.1591 cm^3
• Polarizability: 16.435526 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.606

Product Information

• Purity: 95%