Back to Search
2-Mercapto-4-Phenylthiazole
CAS: 2103-88-0 | C9H7NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2103-88-0
Molecular Formula:
C9H7NS2
Molecular Mass:
193.30 g/mol
Names and Synonyms:
2-Mercapto-4-Phenylthiazole
2(3H)-Thiazolethione, 4-phenyl-
4-Thiazoline-2-thione, 4-phenyl-
2-Thiazolethiol, 4-phenyl-
4-Phenyl-2(3H)-thiazolethione
2-Mercapto-4-phenylthiazole
4-Phenyl-Δ4-thiazoline-2-thione
4-Phenyl-2-mercaptothiazole
4-Phenylthiazole-2-thiol
4-Phenyl-4-thiazoline-2-thione
4-Phenyl-1,3-thiazole-2-thiol
NSC 678
Identifiers:
SMILES:
Sc1nc(-c2ccccc2)cs1
InChI:
InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
Key Properties
Melting Point
168 °C
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 | 193.30 g/mol | CAS Common Chemistry |
| 193.296 g/mol | RDKit | |
| 193.001991224 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 |
| LogP | 3.0988000000000007 | RDKit |
| Molar Refractivity | 54.80200000000002 | RDKit |
