5-amino-3-sulfanylidene-3H-1,2-dithiole-4-carbonitrile

• ChemBase ID: 60649
• Molecular Formular: C4H2N2S3
• Molecular Mass: 174.26708
• Monoisotopic Mass: 173.93801107
• SMILES: c1(c(ssc1=S)N)C#N
• Canonical SMILES: N#Cc1c(N)ssc1=S
• InChI: InChI=1S/C4H2N2S3/c5-1-2-3(6)8-9-4(2)7/h6H2
• InChIKey: IXPKEXWZTKXQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-sulfanylidene-3H-1,2-dithiole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-sulfanylidene-1,2-dithiole-4-carbonitrile
• Synonyms: 5-Amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile

Database IDs

• CAS Number: 5147-74-0
• MDL Number: MFCD00607130
• PubChem SID: 162026390
• PubChem CID: 1201377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4570298
• LogD (pH = 7.4): 1.4570298
• Log P: 1.4570298
• Molar Refractivity: 55.9942 cm^3
• Polarizability: 17.755291 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false