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Molecule
2-Mercapto-4-Phenylthiazole
CAS: 2103-88-0 · C9H7NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2103-88-0
- Molecular Formula
- C9H7NS2
- Molecular Mass
- 193.30 g/mol
Identifiers
CAS Registry Number
2103-88-0
SMILES
Sc1nc(-c2ccccc2)cs1
InChI Key
CYCKHTAVNBPQDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
Names and Synonyms
- 2-Mercapto-4-Phenylthiazole Synonym
- 2(3H)-Thiazolethione, 4-phenyl- Synonym
- 4-Thiazoline-2-thione, 4-phenyl- Synonym
- 2-Thiazolethiol, 4-phenyl- Synonym
- 4-Phenyl-2(3H)-thiazolethione Synonym
- 2-Mercapto-4-phenylthiazole Synonym
- 4-Phenyl-Δ4-thiazoline-2-thione Synonym
- 4-Phenyl-2-mercaptothiazole Synonym
- 4-Phenylthiazole-2-thiol Synonym
- 4-Phenyl-4-thiazoline-2-thione Synonym
- 4-Phenyl-1,3-thiazole-2-thiol Synonym
- NSC 678 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.30 g/mol | CAS Common Chemistry |
| 193.296 g/mol | RDKit | |
| Canonical SMILES | S=C1SC=C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CYCKHTAVNBPQDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | 2-Mercapto-4-phenylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.0988000000000007 | RDKit |
| 3.0988 | RDKit | |
| Molar Refractivity | 54.80200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.001991224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 193.30 g/mol. Edit any field — others recompute live.
