Back to Search
Molecule
S-Acetylmercaptosuccinic Anhydride
CAS: 6953-60-2 · C6H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6953-60-2
- Molecular Formula
- C6H6O4S
- Molecular Mass
- 174.18 g/mol
Identifiers
CAS Registry Number
6953-60-2
SMILES
CC(=O)SC1CC(=O)OC1=O
InChI Key
AHTFMWCHTGEJHA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S/c1-3(7)11-4-2-5(8)10-6(4)9/h4H,2H2,1H3
Names and Synonyms
- S-Acetylmercaptosuccinic Anhydride Common Name
- Ethanethioic acid, S-(tetrahydro-2,5-dioxo-3-furanyl) ester Synonym
- Succinic anhydride, mercapto-, acetate Synonym
- Acetic acid, thio-, S-ester with mercaptosuccinic anhydride Synonym
- Acetylthiosuccinic anhydride Synonym
- S-Acetylmercaptosuccinic acid anhydride Synonym
- S-Acetylmercaptosuccinic anhydride Synonym
- NSC 57456 Synonym
- 2-(Acetylthio)succinic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.18 g/mol | CAS Common Chemistry |
| 174.17699999999996 g/mol | RDKit | |
| 174.177 g/mol | RDKit | |
| 174.17 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=O)C(SC(=O)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S/c1-3(7)11-4-2-5(8)10-6(4)9/h4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHTFMWCHTGEJHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-86 °C | CAS Common Chemistry |
| Name | S-Acetylmercaptosuccinic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 0.10819999999999996 | RDKit |
| 0.1082 | RDKit | |
| Molar Refractivity | 37.77600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 173.998679672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 174.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O4S.
