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1-Propanesulfonic Acid, 3-[[(Dimethylamino)Thioxomethyl]Thio]-, Sodium Salt (1:1)
CAS: 18880-36-9 | C6H13NNaO3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18880-36-9
Molecular Formula:
C6H13NNaO3S3
Molecular Mass:
266.37 g/mol
Names and Synonyms:
1-Propanesulfonic Acid, 3-[[(Dimethylamino)Thioxomethyl]Thio]-, Sodium Salt (1:1)
1-Propanesulfonic acid, 3-[[(dimethylamino)thioxomethyl]thio]-, sodium salt (1:1)
1-Propanesulfonic acid, 3-mercapto-, N,N-dimethyldithiocarbamate, sodium salt
1-Propanesulfonic acid, 3-[[(dimethylamino)thioxomethyl]thio]-, sodium salt
Carbamic acid, dimethyldithio-, 3-sulfopropyl ester, sodium salt
Carbamic acid, N,N-dimethyldithio-, S-ester with sodium 3-mercapto-1-propanesulfonate
Propyl N,N-dimethyldithiocarbamate ω-sulfonate sodium salt
Sodium 3-sulfopropyl N,N-dimethyldithiocarbamate
Raschig DPS
Sodium 3-[[(dimethylamino)thioxomethyl]thio]propanesulfonate
Identifiers:
SMILES:
CN(C)C(=S)SCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C6H13NO3S3.Na/c1-7(2)6(11)12-4-3-5-13(8,9)10;/h3-5H2,1-2H3,(H,8,9,10);
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 | 266.37 g/mol | CAS Common Chemistry |
| 266.36499999999995 g/mol | RDKit | |
| 265.995525556 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCSC(=S)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO3S3.Na/c1-7(2)6(11)12-4-3-5-13(8,9)10;/h3-5H2,1-2H3,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=STQBEKPKIFFFHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-[[(dimethylamino)thioxomethyl]thio]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.4632 | RDKit |
| Molar Refractivity | 65.52960000000003 | RDKit |
