Home Other Building Blocks 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one

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

CAS No.:
158871-28-4
Catalog Number:
AG001QZ0
Molecular Formula:
C9H8N2OS4
Molecular Weight:
288.4326
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
>98.0%(HPLC)(N)
1 week
United States
$542
- +
Product Description
Catalog Number:
AG001QZ0
Chemical Name:
4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one
CAS Number:
158871-28-4
Molecular Formula:
C9H8N2OS4
Molecular Weight:
288.4326
MDL Number:
MFCD01142888
IUPAC Name:
3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile
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
SMILES:
N#CCCSc1sc(=O)sc1SCCC#N
Properties
Complexity:
364  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.952g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.416g/mol
Monoisotopic Mass:
287.952g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
3-(2-Thioxo-1,3-dithiol-4-ylsulfan-yl)-propane-nitrile. Acta crystallographica. Section E, Structure reports online 20081101
Properties