{[2-(cyanosulfanyl)ethyl]sulfanyl}carbonitrile

• ChemBase ID: 295794
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: C(CSC#N)SC#N
• Canonical SMILES: N#CSCCSC#N
• InChI: InChI=1S/C4H4N2S2/c5-3-7-1-2-8-4-6/h1-2H2
• InChIKey: LILPOSVDSDEBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyanosulfanyl)ethyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [2-(cyanosulfanyl)ethyl]sulfanylcarbonitrile
• Synonyms: 1,2-Bis(thiocyanato)ethane; Ethylene 1,2-dithiocyanate; 1,2-二硫氰酸亚乙酯

Database IDs

• CAS Number: 629-17-4
• EC Number: 211-078-2
• MDL Number: MFCD00013807
• PubChem SID: 180681325
• PubChem CID: 69416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0946285
• LogD (pH = 7.4): 1.0946285
• Log P: 1.0946285
• Molar Refractivity: 38.4338 cm^3
• Polarizability: 14.018922 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XK9862500
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 25-32-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%