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Molecule
3,3′-Thiodipropionitrile
CAS: 111-97-7 · C6H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-97-7
- Molecular Formula
- C6H8N2S
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
111-97-7
SMILES
N#CCCSCCC#N
InChI Key
NDVLTZFQVDXFAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Names and Synonyms
- 3,3′-Thiodipropionitrile Systematic Name
- Propanenitrile, 3,3′-thiobis- Synonym
- Propionitrile, 3,3′-thiodi- Synonym
- 3,3′-Thiobis[propanenitrile] Synonym
- Di(2-cyanoethyl) sulfide Synonym
- 3,3′-Thiodipropionitrile Synonym
- β,β′-Dicyanodiethyl sulfide Synonym
- Bis(2-cyanoethyl) sulfide Synonym
- Thiodipropionitrile Synonym
- 2-Cyanoethyl sulfide Synonym
- β,β′-Thiodipropionitrile Synonym
- NSC 2040 Synonym
- NSC 39638 Synonym
- NSC 46434 Synonym
- 4-Thia-1,7-heptanedinitrile Synonym
- 3-[(2-Cyanoethyl)sulfanyl]propanenitrile Synonym
- 3,3′-Thiodipropiononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.211 g/mol | RDKit | |
| 140.204 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | 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 |
| 49.3 Ų | chempirical lib | |
| LogP | 1.54696 | RDKit |
| 1.547 | RDKit | |
| Molar Refractivity | 37.78500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 140.040819256 g/mol | RDKit |
| Boiling Point | 179-180 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.21 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2S.
