1,2,4,5-tetrazinane-3,6-dithione

• ChemBase ID: 85464
• Molecular Formular: C2H4N4S2
• Molecular Mass: 148.20996
• Monoisotopic Mass: 147.98773815
• SMILES: [nH]1c(=S)[nH][nH]c(=S)[nH]1
• Canonical SMILES: S=c1[nH][nH]c(=S)[nH][nH]1
• InChI: InChI=1S/C2H4N4S2/c7-1-3-5-2(8)6-4-1/h(H2,3,4,7)(H2,5,6,8)
• InChIKey: HHSAQSIIYVKIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrazinane-3,6-dithione
• IUPAC Traditional name: 1,2,4,5-tetrazinane-3,6-dithione
• Synonyms: 1,2,4,5-tetraazinane-3,6-dithione

Database IDs

• MDL Number: MFCD00175998
• PubChem SID: 162072580
• PubChem CID: 2795393

CALCULATED PROPERTIES

• Acid pKa: -3.302893
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): -0.066250965
• LogD (pH = 7.4): -0.06625596
• Log P: -0.06625064
• Molar Refractivity: 39.067 cm^3
• Polarizability: 15.119111 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true