2-[bis(methylsulfanyl)methylidene]propanedinitrile

• ChemBase ID: 29987
• Molecular Formular: C6H6N2S2
• Molecular Mass: 170.25524
• Monoisotopic Mass: 169.9972402
• SMILES: C(#N)C(=C(SC)SC)C#N
• Canonical SMILES: CSC(=C(C#N)C#N)SC
• InChI: InChI=1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
• InChIKey: FICQFRCPSFCFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(methylsulfanyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[bis(methylsulfanyl)methylidene]propanedinitrile
• Synonyms: 2-[Di(methylthio)methylidene]malononitrile

Database IDs

• CAS Number: 5147-80-8
• MDL Number: MFCD00052730
• PubChem SID: 160993294
• PubChem CID: 99229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0581377
• LogD (pH = 7.4): 2.0581377
• Log P: 2.0581377
• Molar Refractivity: 56.1365 cm^3
• Polarizability: 17.399513 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C; 76-82°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%