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Molecule
1,1′-Dimethyl 2,2′-Thiobis[Acetate]
CAS: 16002-29-2 · C6H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16002-29-2
- Molecular Formula
- C6H10O4S
- Molecular Mass
- 178.21 g/mol
Identifiers
CAS Registry Number
16002-29-2
SMILES
COC(=O)CSCC(=O)OC
InChI Key
ZQUQLLPRRJVUES-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
Names and Synonyms
- 1,1′-Dimethyl 2,2′-Thiobis[Acetate] Synonym
- Acetic acid, 2,2′-thiobis-, 1,1′-dimethyl ester Synonym
- Acetic acid, thiodi-, dimethyl ester Synonym
- Acetic acid, 2,2′-thiobis-, dimethyl ester Synonym
- 1,1′-Dimethyl 2,2′-thiobis[acetate] Synonym
- Dimethyl thiodiacetate Synonym
- Dimethyl thiodiglycolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.21 g/mol | CAS Common Chemistry |
| 178.209 g/mol | RDKit | |
| 178.202 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CSCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQUQLLPRRJVUES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-Dimethyl 2,2′-thiobis[acetate] | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.06559999999999988 | RDKit |
| 0.0656 | RDKit | |
| Molar Refractivity | 41.35700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 178.0299798 g/mol | RDKit |
| Boiling Point | 130 °C @ 15 Torr | CAS Common Chemistry |
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
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MW = 178.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4S.
