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

Catalog Number

ACM158871284

Product Name

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

Structure

CAS

158871-28-4

Category

Heterocyclic Organic Compound

IUPAC Name

3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile

Molecular Weight

288.42

Molecular Formula

C9H8N2OS4

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

MSDS

COA

Spec Sheet