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Molecule
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
Identifiers
CAS Registry Number
64224-21-1
SMILES
Cc1c(-c2cnccn2)ssc1=S
InChI Key
CKNAQFVBEHDJQV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
Names and Synonyms
- Oltipraz Common Name
- 3H-1,2-Dithiole-3-thione, 4-methyl-5-(2-pyrazinyl)- Synonym
- 3H-1,2-Dithiole-3-thione, 4-methyl-5-pyrazinyl- Synonym
- 4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione Synonym
- RP 35972 Synonym
- Oltipraz Synonym
- NSC 347901 Synonym
- 4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.35 g/mol | CAS Common Chemistry |
| 226.351 g/mol | RDKit | |
| 227.215 g/mol | chempirical lib | |
| 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 |
| 3.3045 | RDKit | |
| Molar Refractivity | 58.79300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 225.969311192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.35 g/mol. Edit any field — others recompute live.
