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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 Mass:
140.21 g/mol
Names and Synonyms:
3,3′-Thiodipropionitrile
Propanenitrile, 3,3′-thiobis-
Propionitrile, 3,3′-thiodi-
3,3′-Thiobis[propanenitrile]
Di(2-cyanoethyl) sulfide
3,3′-Thiodipropionitrile
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
Identifiers:
SMILES:
N#CCCSCCC#N
InChI:
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Key Properties
Boiling Point
179-180 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
24-25 °C
CAS Common Chemistry
Density
1.24 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.040819256 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 179-180 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCSCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NDVLTZFQVDXFAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-25 °C | CAS Common Chemistry |
| Name | 3,3′-Thiodipropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.54696 | RDKit |
| Molar Refractivity | 37.78500000000001 | RDKit |
