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Molecule
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
Identifiers
CAS Registry Number
942-91-6
SMILES
O=C(O)CSC(=S)c1ccccc1
InChI Key
XBEIANFIOZTEDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
Names and Synonyms
- S-(Thiobenzoyl)Thioglycolic Acid Synonym
- Acetic acid, 2-[(phenylthioxomethyl)thio]- Synonym
- Benzoic acid, dithio-, ester with mercaptoacetic acid Synonym
- Acetic acid, [(phenylthioxomethyl)thio]- Synonym
- Benzoic acid, dithio-, carboxymethyl ester Synonym
- Acetic acid, mercapto-, dithiobenzoate Synonym
- 2-[(Phenylthioxomethyl)thio]acetic acid Synonym
- Thiobenzoyl thioglycolate Synonym
- (Thiobenzoylthio)acetic acid Synonym
- Carboxymethyl dithiobenzoate Synonym
- NSC 42331 Synonym
- NSC 68200 Synonym
- [(Phenylcarbonothioyl)thio]acetic acid Synonym
- 2-(Phenylcarbonothioylthio)acetic acid Synonym
- S-(Thiobenzoyl)thioglycolic acid Synonym
- 2-(Thiobenzoylthio)acetic acid Synonym
- 2-(Benzothioylthio)acetic acid Synonym
- 2-(Benzenecarbonothioylsulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.29500000000002 g/mol | RDKit | |
| 212.295 g/mol | RDKit | |
| 212.281 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 211.996571496 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
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
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MW = 212.30 g/mol. Edit any field — others recompute live.
