3-[(2-cyanoethyl)disulfanyl]propanenitrile

• ChemBase ID: 149210
• Molecular Formular: C6H8N2S2
• Molecular Mass: 172.27112
• Monoisotopic Mass: 172.01289027
• SMILES: C(CSSCCC#N)C#N
• Canonical SMILES: N#CCCSSCCC#N
• InChI: InChI=1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2
• InChIKey: HHEYGEJOMQFDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)disulfanyl]propanenitrile
• IUPAC Traditional name: propionitrile, dithiodi-
• Synonyms: 3,3′-Dithiobis(propionitrile); 3,3′-二硫代二(丙腈)

Database IDs

• CAS Number: 42841-31-6
• MDL Number: MFCD01695421
• PubChem SID: 24871965; 162243378
• PubChem CID: 206101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.844497
• LogD (pH = 7.4): 0.844497
• Log P: 0.844497
• Molar Refractivity: 46.6182 cm^3
• Polarizability: 17.643467 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: UG1750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: S2(CH2CH2CN)2

DETAILS

Sigma Aldrich - 484717

Packaging
5 g in glass bottle