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Molecule
Dimethyl 3,3′-Thiodipropionate
CAS: 4131-74-2 · C8H14O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4131-74-2
- Molecular Formula
- C8H14O4S
- Molecular Mass
- 206.26 g/mol
Identifiers
CAS Registry Number
4131-74-2
SMILES
COC(=O)CCSCCC(=O)OC
InChI Key
MYWWWNVEZBAKHR-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3
Names and Synonyms
- Dimethyl 3,3′-Thiodipropionate Systematic Name
- Propanoic acid, 3,3′-thiobis-, 1,1′-dimethyl ester Synonym
- Propanoic acid, 3,3′-thiobis-, dimethyl ester Synonym
- Propionic acid, 3,3′-thiodi-, dimethyl ester Synonym
- Dimethyl 3,3′-thiodipropionate Synonym
- Dimethyl thiodipropionate Synonym
- Thiodipropionic acid dimethyl ester Synonym
- Bis(2-methoxycarbonylethyl) sulfide Synonym
- β,β′-Dicarbomethoxydiethyl sulfide Synonym
- 3,3′-Thiobis(methyl propionate) Synonym
- NSC 2244 Synonym
- NSC 35224 Synonym
- Mark 5152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.26 g/mol | CAS Common Chemistry |
| 206.26299999999998 g/mol | RDKit | |
| 206.263 g/mol | RDKit | |
| 206.256 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.156 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCSCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYWWWNVEZBAKHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl 3,3′-thiodipropionate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.8457999999999999 | RDKit |
| 0.8458 | RDKit | |
| Molar Refractivity | 50.59100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 206.061279928 g/mol | RDKit |
| Boiling Point | 148.5-149 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 206.26 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4S.
