3H-[1,2]dithiolo[3,4-b]pyridine-3-thione

• ChemBase ID: 37505
• Molecular Formular: C6H3NS3
• Molecular Mass: 185.28972
• Monoisotopic Mass: 184.9427621
• SMILES: c1cnc2c(c1)c(=S)ss2
• Canonical SMILES: S=c1ssc2c1cccn2
• InChI: InChI=1S/C6H3NS3/c8-6-4-2-1-3-7-5(4)9-10-6/h1-3H
• InChIKey: MQBHSIJPOQETLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-[1,2]dithiolo[3,4-b]pyridine-3-thione
• IUPAC Traditional name: [1,2]dithiolo[3,4-b]pyridine-3-thione
• Synonyms: 3H-[1,2]Dithiolo[3,4-b]pyridine-3-thione

Database IDs

• CAS Number: 3445-78-1
• MDL Number: MFCD12028174
• PubChem SID: 161000812
• PubChem CID: 481403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.796979
• LogD (pH = 7.4): 2.7970424
• Log P: 2.797043
• Molar Refractivity: 50.1495 cm^3
• Polarizability: 20.154861 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%