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Molecule
S-Propyl Propanethiosulfonate
CAS: 1113-13-9 · C6H14O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1113-13-9
- Molecular Formula
- C6H14O2S2
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
1113-13-9
SMILES
CCCSS(=O)(=O)CCC
InChI Key
OUIASSQOLAEHIR-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3
Names and Synonyms
- S-Propyl Propanethiosulfonate Synonym
- 1-Propanesulfonothioic acid, S-propyl ester Synonym
- 1-Propanesulfonic acid, thio-, S-propyl ester Synonym
- S-Propyl propanethiosulfonate Synonym
- Proallium SO DMC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30999999999995 g/mol | RDKit | |
| 182.296 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(SCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUIASSQOLAEHIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Propyl propanethiosulfonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.8694 | RDKit |
| Molar Refractivity | 46.826800000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.043521688 g/mol | RDKit |
| Boiling Point | 120 °C @ 4 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 = 182.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2S2.
