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Dimethyl 3,3′-Dithiobis[Propanoate]
CAS: 15441-06-2 | C8H14O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15441-06-2
Molecular Formula:
C8H14O4S2
Molecular Mass:
238.33 g/mol
Names and Synonyms:
Dimethyl 3,3′-Dithiobis[Propanoate]
Propanoic acid, 3,3′-dithiobis-, dimethyl ester
Propionic acid, 3,3′-dithiodi-, dimethyl ester
Dimethyl 3,3′-dithiobis[propanoate]
Dimethyl 3,3′-dithiodipropionate
Bis(methoxycarbonylethyl) disulfide
3,3′-Dithiodipropionic acid dimethyl ester
NSC 638709
Bis[2-(methoxycarbonyl)ethyl] disulfide
Identifiers:
SMILES:
COC(=O)CCSSCCC(=O)OC
InChI:
InChI=1S/C8H14O4S2/c1-11-7(9)3-5-13-14-6-4-8(10)12-2/h3-6H2,1-2H3
Key Properties
Boiling Point
134 °C @ Press: 6.5 Torr
CAS Common Chemistry
Density
1.18 g/cm³
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 |
|---|
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 | 238.33 g/mol | CAS Common Chemistry |
| 238.32999999999998 g/mol | RDKit | |
| 238.033350928 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1825 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C @ Press: 6.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCSSCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4S2/c1-11-7(9)3-5-13-14-6-4-8(10)12-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSZKBWPMEPEYFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl 3,3′-dithiobis[propanoate] | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.4939999999999998 | RDKit |
| Molar Refractivity | 58.18200000000003 | RDKit |
