3-imino-3H-1,2,4-dithiazole-5-thiol

• ChemBase ID: 120452
• Molecular Formular: C2H2N2S3
• Molecular Mass: 150.24568
• Monoisotopic Mass: 149.93801107
• SMILES: n1c(=N)ssc1S
• Canonical SMILES: Sc1ssc(=N)n1
• InChI: InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)
• InChIKey: YWZHEXZIISFIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-imino-3H-1,2,4-dithiazole-5-thiol
• IUPAC Traditional name: 5-imino-1,2,4-dithiazole-3-thiol
• Synonyms: 3-imino-3H-1,2,4-dithiazole-5-thiol; 5-Imino-5H-[1,2,4]dithiazole-3-thiol

Database IDs

• MDL Number: MFCD00051660
• PubChem SID: 162214805
• PubChem CID: 2735329

CALCULATED PROPERTIES

• Acid pKa: 5.682938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.837333
• LogD (pH = 7.4): 0.98832965
• Log P: 2.036957
• Molar Refractivity: 47.8929 cm^3
• Polarizability: 14.476751 Å^3
• Polar Surface Area: 36.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%