2-[(dimethylcarbamothioyl)sulfanyl]acetonitrile

• ChemBase ID: 231809
• Molecular Formular: C5H8N2S2
• Molecular Mass: 160.26042
• Monoisotopic Mass: 160.01289027
• SMILES: C(=S)(N(C)C)SCC#N
• Canonical SMILES: CN(C(=S)SCC#N)C
• InChI: InChI=1S/C5H8N2S2/c1-7(2)5(8)9-4-3-6/h4H2,1-2H3
• InChIKey: LVCZXSPJNILIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylcarbamothioyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(dimethylcarbamothioyl)sulfanyl]acetonitrile
• Synonyms: 2-[(dimethylcarbamothioyl)sulfanyl]acetonitrile

Database IDs

• CAS Number: 61540-35-0
• PubChem SID: 164287719
• PubChem CID: 1796468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9054523
• LogD (pH = 7.4): 0.9054523
• Log P: 0.9054523
• Molar Refractivity: 45.381 cm^3
• Polarizability: 17.448019 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.225

Product Information

• Purity: 95%