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Molecule
5-Chloro-2-Mercaptobenzothiazole
CAS: 5331-91-9 · C7H4ClNS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5331-91-9
- Molecular Formula
- C7H4ClNS2
- Molecular Mass
- 201.70 g/mol
Identifiers
CAS Registry Number
5331-91-9
SMILES
Sc1nc2cc(Cl)ccc2s1
InChI Key
NKYDKCVZNMNZCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Names and Synonyms
- 5-Chloro-2-Mercaptobenzothiazole Synonym
- 2(3H)-Benzothiazolethione, 5-chloro- Synonym
- 2-Benzothiazolethiol, 5-chloro- Synonym
- 5-Chloro-2(3H)-benzothiazolethione Synonym
- 5-Chloro-2-mercaptobenzothiazole Synonym
- SH-Benzothiazole Synonym
- 5-Chloro-2-benzothiazolethiol Synonym
- 2-Mercapto-5-chlorobenzothiazole Synonym
- 5-Chlorobenzothiazoline-2-thione Synonym
- 5-Chloro-1,3-benzothiazole-2-thiol Synonym
- NSC 3934 Synonym
- 5-Chloro-2-mercaptobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.70 g/mol | CAS Common Chemistry |
| 201.703 g/mol | RDKit | |
| 203.579 g/mol | chempirical lib | |
| 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 |
| 3.2384 | RDKit | |
| Molar Refractivity | 51.88200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.947368808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 201.70 g/mol. Edit any field — others recompute live.
