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5-Chloro-2-Mercaptobenzothiazole
CAS: 5331-91-9 | C7H4ClNS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5331-91-9
Molecular Formula:
C7H4ClNS2
Molecular Mass:
201.70 g/mol
Names and Synonyms:
5-Chloro-2-Mercaptobenzothiazole
2(3H)-Benzothiazolethione, 5-chloro-
2-Benzothiazolethiol, 5-chloro-
5-Chloro-2(3H)-benzothiazolethione
5-Chloro-2-mercaptobenzothiazole
SH-Benzothiazole
5-Chloro-2-benzothiazolethiol
2-Mercapto-5-chlorobenzothiazole
5-Chlorobenzothiazoline-2-thione
5-Chloro-1,3-benzothiazole-2-thiol
NSC 3934
5-Chloro-2-mercaptobenzo[d]thiazole
Identifiers:
SMILES:
Sc1nc2cc(Cl)ccc2s1
InChI:
InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Key Properties
Melting Point
201-202 °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 | 201.70 g/mol | CAS Common Chemistry |
| 201.703 g/mol | RDKit | |
| 200.947368808 g/mol | RDKit | |
| Canonical SMILES | S=C1SC2=CC=C(Cl)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NKYDKCVZNMNZCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-mercaptobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.2384000000000004 | RDKit |
| Molar Refractivity | 51.88200000000001 | RDKit |
