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3,3′-Thiodipropionitrile
CAS: 111-97-7 | C6H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-97-7
Molecular Formula:
C6H8N2S
Molecular Weight:
140.21099999999998 g/mol
Names and Synonyms:
3,3′-Thiodipropionitrile
3,3′-Thiodipropiononitrile
3-[(2-Cyanoethyl)sulfanyl]propanenitrile
4-Thia-1,7-heptanedinitrile
NSC 46434
NSC 39638
NSC 2040
β,β′-Thiodipropionitrile
2-Cyanoethyl sulfide
Thiodipropionitrile
Bis(2-cyanoethyl) sulfide
β,β′-Dicyanodiethyl sulfide
3,3′-Thiodipropionitrile
Di(2-cyanoethyl) sulfide
3,3′-Thiobis[propanenitrile]
Propionitrile, 3,3′-thiodi-
Propanenitrile, 3,3′-thiobis-
Identifiers:
SMILES:
N#CCCSCCC#N
InChI:
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.21099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.040819256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.54696 | RDKit |
| molecular_mass | 140.21 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| cas-boiling-point | 179-180 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCSCCC#N None | Legacy Database |
| cas-density | 1.24 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NDVLTZFQVDXFAN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 24-25 °C None | Legacy Database |
| cas-name | 3,3′-Thiodipropionitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.78500000000001 | RDKit |
