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158871-28-4 | Propanenitrile, 3,3'-[(2-oxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-
CAS No: 158871-28-4 Catalog No: AG001QZ0 MDL No:MFCD01142888
Product Description
Catalog Number:
AG001QZ0
Chemical Name:
Propanenitrile, 3,3'-[(2-oxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-
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 |
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