{[5-(cyanosulfanyl)thiophen-2-yl]sulfanyl}formonitrile

• ChemBase ID: 71907
• Molecular Formular: C6H2N2S3
• Molecular Mass: 198.28848
• Monoisotopic Mass: 197.93801107
• SMILES: s1c(ccc1SC#N)SC#N
• Canonical SMILES: N#CSc1ccc(s1)SC#N
• InChI: InChI=1S/C6H2N2S3/c7-3-9-5-1-2-6(11-5)10-4-8/h1-2H
• InChIKey: ADDAJJNRBDCPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(cyanosulfanyl)thiophen-2-yl]sulfanyl}formonitrile
• IUPAC Traditional name: {[5-(cyanosulfanyl)thiophen-2-yl]sulfanyl}formonitrile
• Synonyms: Thiene-2,5-diyl bis(thiocyanate)

Database IDs

• PubChem SID: 162104022
• PubChem CID: 12495423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6804793
• LogD (pH = 7.4): 2.6804793
• Log P: 2.6804793
• Molar Refractivity: 49.2144 cm^3
• Polarizability: 18.569628 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT