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Oltipraz
CAS: 64224-21-1 | C8H6N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64224-21-1
Molecular Formula:
C8H6N2S3
Molecular Mass:
226.35 g/mol
Names and Synonyms:
Oltipraz
3H-1,2-Dithiole-3-thione, 4-methyl-5-(2-pyrazinyl)-
3H-1,2-Dithiole-3-thione, 4-methyl-5-pyrazinyl-
4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione
RP 35972
Oltipraz
NSC 347901
4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione
Identifiers:
SMILES:
Cc1c(-c2cnccn2)ssc1=S
InChI:
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
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 | 226.35 g/mol | CAS Common Chemistry |
| 226.351 g/mol | RDKit | |
| 225.969311192 g/mol | RDKit | |
| Canonical SMILES | S=C1SSC(C=2N=CC=NC2)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKNAQFVBEHDJQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Oltipraz | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 3.3045100000000014 | RDKit |
| Molar Refractivity | 58.79300000000002 | RDKit |
