4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one

• CAS: 158871-28-4
• Catalog Number: ACM158871284
• Category: Other Products
• Molecular Weight: 288.42
• Molecular Formula: C9H8N2OS4
• IUPAC Name: 3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• Canonical SMILES: C(CSC1=C(SC(=O)S1)SCCC#N)C#N
• InChI: InChI=1S/C9H8N2OS4/c10-3-1-5-13-7-8(14-6-2-4-11)16-9(12)15-7/h1-2,5-6H2
• InChI Key: SIYHFUIJFJOCQE-UHFFFAOYSA-N
• Melting Point: 84 °C
• Appearance: Light yellow to Brown powder to crystal
• Storage: Store under inert gas
• Complexity: 364
• Condition To Avoid: Light Sensitive,Moisture Sensitive
• Covalently-Bonded Unit Count: 1
• Exact Mass: 287.951948g/mol
• Formal Charge: 0
• Hazard Statements: H301 + H311 + H331 : Toxic if swallowed, in contact with skin or if inhaled.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 16
• MDL Number: MFCD01142888
• Monoisotopic Mass: 287.951948g/mol
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P261 : Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P271 : Use only outdoors or in a well-ventilated area.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P311 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor.P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.P405 : Store locked up.
• Rotatable Bond Count: 6
• Signal Word: Danger
• XLogP3: 2.2