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S-(Thiobenzoyl)Thioglycolic Acid
CAS: 942-91-6 | C9H8O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
942-91-6
Molecular Formula:
C9H8O2S2
Molecular Mass:
212.30 g/mol
Names and Synonyms:
S-(Thiobenzoyl)Thioglycolic Acid
Acetic acid, 2-[(phenylthioxomethyl)thio]-
Benzoic acid, dithio-, ester with mercaptoacetic acid
Acetic acid, [(phenylthioxomethyl)thio]-
Benzoic acid, dithio-, carboxymethyl ester
Acetic acid, mercapto-, dithiobenzoate
2-[(Phenylthioxomethyl)thio]acetic acid
Thiobenzoyl thioglycolate
(Thiobenzoylthio)acetic acid
Carboxymethyl dithiobenzoate
NSC 42331
NSC 68200
[(Phenylcarbonothioyl)thio]acetic acid
2-(Phenylcarbonothioylthio)acetic acid
S-(Thiobenzoyl)thioglycolic acid
2-(Thiobenzoylthio)acetic acid
2-(Benzothioylthio)acetic acid
2-(Benzenecarbonothioylsulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSC(=S)c1ccccc1
InChI:
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
Key Properties
Melting Point
123-125 °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 |
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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 | 212.30 g/mol | CAS Common Chemistry |
| 212.29500000000002 g/mol | RDKit | |
| 211.996571496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC(=S)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XBEIANFIOZTEDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | S-(Thiobenzoyl)thioglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1799 | RDKit |
| Molar Refractivity | 58.235800000000026 | RDKit |
