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Molecule
2-(2-Benzothiazolylthio)Acetic Acid
CAS: 6295-57-4 · C9H7NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6295-57-4
- Molecular Formula
- C9H7NO2S2
- Molecular Mass
- 225.29 g/mol
Identifiers
CAS Registry Number
6295-57-4
SMILES
O=C(O)CSc1nc2ccccc2s1
InChI Key
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
Names and Synonyms
- 2-(2-Benzothiazolylthio)Acetic Acid Systematic Name
- Acetic acid, 2-(2-benzothiazolylthio)- Synonym
- Acetic acid, (2-benzothiazolylthio)- Synonym
- 2-(2-Benzothiazolylthio)acetic acid Synonym
- S-2-Benzothiazolylthioglycolic acid Synonym
- 2-Carboxymethylthiobenzothiazole Synonym
- (2-Benzothiazolylthio)acetic acid Synonym
- Sanbit ABT Synonym
- NSC 11891 Synonym
- NSC 4443 Synonym
- (1,3-Benzothiazol-2-ylsulfanyl)acetic acid Synonym
- 2-(Benzo[d]thiazol-2-ylthio)acetic acid Synonym
- 2-(1,3-Benzothiazol-2-ylsulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.29 g/mol | CAS Common Chemistry |
| 225.29400000000004 g/mol | RDKit | |
| 225.294 g/mol | RDKit | |
| 227.173 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZUQWNYNSKJLPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 2-(2-Benzothiazolylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 2.4730000000000008 | RDKit |
| 2.473 | RDKit | |
| Molar Refractivity | 57.97980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 224.991820464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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
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MW = 225.29 g/mol. Edit any field — others recompute live.
