chempirical

3,3′-Thiodipropionitrile

C6H8N2SCAS 111-97-7140.20 g/mol

Open in Covalent MOL file
NSN
NitrileSulfide

Properties

Molecular formula
C6H8N2S
Molar mass
140.20 g/mol
Exact mass
140.0408 Da
Density
1.24 g/mL
Melting point
24–25 °C
Boiling point
179–180 °C (at 3 Torr)
logP
1.55Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
111-97-7
SMILES
N#CCCSCCC#N
InChIKey
NDVLTZFQVDXFAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

15 names · show all
  • Propanenitrile, 3,3′-thiobis-
  • Propionitrile, 3,3′-thiodi-
  • 3,3′-Thiobis[propanenitrile]
  • Di(2-cyanoethyl) sulfide
  • β,β′-Dicyanodiethyl sulfide
  • Bis(2-cyanoethyl) sulfide
  • Thiodipropionitrile
  • 2-Cyanoethyl sulfide
  • β,β′-Thiodipropionitrile
  • NSC 2040
  • NSC 39638
  • NSC 46434
  • 4-Thia-1,7-heptanedinitrile
  • 3-[(2-Cyanoethyl)sulfanyl]propanenitrile
  • 3,3′-Thiodipropiononitrile

Work with 3,3′-Thiodipropionitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Succinonitrile110-61-253 % similar Tris(cyanoethyl)phosphine4023-53-447 % similar Adiponitrile111-69-347 % similar Dodecanedinitrile4543-66-244 % similar Octanedinitrile629-40-344 % similar Pimelonitrile646-20-844 % similar Butyronitrile109-74-040 % similar 3-Hydroxypropionitrile109-78-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methyl-2-(methylthio)pyrimidine14001-63-9 4,6-Dimethyl-2-mercaptopyrimidine22325-27-5 2-Methyl-3-(methylthio)pyrazine2882-20-4 Pyrazineethanethiol35250-53-4

Elsewhere

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