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2-Mercaptobenzoxazole
CAS: 2382-96-9 | C7H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2382-96-9
- Molecular Formula
- C7H5NOS
- Molecular Mass
- 151.19 g/mol
Identifiers
CAS Registry Number
2382-96-9
SMILES
Sc1nc2ccccc2o1
InChI Key
FLFWJIBUZQARMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
Names and Synonyms
- 2-Mercaptobenzoxazole Systematic Name
- 2(3H)-Benzoxazolethione Synonym
- 2-Benzoxazolethiol Synonym
- 2-Benzoxazolinethione Synonym
- Benzoxazole, 2-mercapto- Synonym
- 2-Mercaptobenzoxazole Synonym
- Benzoxazolinethione Synonym
- 2-Mercapto-1,3-benzoxazole Synonym
- 2-Benzoxazolethione Synonym
- 2-Benzoxazolylthiol Synonym
- 2,3-Dihydrobenzoxazole-2-thione Synonym
- 1,3-Benzoxazole-2(3H)-thione Synonym
- 1,3-Benzoxazoline-2-thione Synonym
- NSC 209084 Synonym
- NSC 2128 Synonym
- 1,3-Benzoxazole-2-thiol Synonym
- MBO Synonym
- 3H-Benzoxazole-2-thione Synonym
- Benzo[d]oxazole-2-thiol Synonym
- 2,3-Dihydro-1,3-benzoxazole-2-thione Synonym
- 2-Mercaptobenzo[d]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.19 g/mol | CAS Common Chemistry |
| 151.18999999999997 g/mol | RDKit | |
| 152.068 g/mol | chempirical lib | |
| Canonical SMILES | S=C1OC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FLFWJIBUZQARMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.1164999999999994 | RDKit |
| 2.1165 | RDKit | |
| Molar Refractivity | 41.26100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
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
Related
Related molecules
Other compounds with formula C7H5NOS.
