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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
Names and Synonyms:
2-(2-Benzothiazolylthio)Acetic Acid
Acetic acid, 2-(2-benzothiazolylthio)-
Acetic acid, (2-benzothiazolylthio)-
2-(2-Benzothiazolylthio)acetic acid
S-2-Benzothiazolylthioglycolic acid
2-Carboxymethylthiobenzothiazole
(2-Benzothiazolylthio)acetic acid
Sanbit ABT
NSC 11891
NSC 4443
(1,3-Benzothiazol-2-ylsulfanyl)acetic acid
2-(Benzo[d]thiazol-2-ylthio)acetic acid
2-(1,3-Benzothiazol-2-ylsulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSc1nc2ccccc2s1
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)
Key Properties
Melting Point
156-157 °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 | 225.29 g/mol | CAS Common Chemistry |
| 225.29400000000004 g/mol | RDKit | |
| 224.991820464 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.97980000000002 | RDKit |
