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Molecule
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
Identifiers
CAS Registry Number
18880-36-9
SMILES
CN(C)C(=S)SCCCS(=O)(=O)O.[Na]
InChI Key
STQBEKPKIFFFHP-UHFFFAOYSA-N
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);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-[[(Dimethylamino)Thioxomethyl]Thio]-, Sodium Salt (1:1) Systematic Name
- 1-Propanesulfonic acid, 3-[[(dimethylamino)thioxomethyl]thio]-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-mercapto-, N,N-dimethyldithiocarbamate, sodium salt Synonym
- 1-Propanesulfonic acid, 3-[[(dimethylamino)thioxomethyl]thio]-, sodium salt Synonym
- Carbamic acid, dimethyldithio-, 3-sulfopropyl ester, sodium salt Synonym
- Carbamic acid, N,N-dimethyldithio-, S-ester with sodium 3-mercapto-1-propanesulfonate Synonym
- Propyl N,N-dimethyldithiocarbamate ω-sulfonate sodium salt Synonym
- Sodium 3-sulfopropyl N,N-dimethyldithiocarbamate Synonym
- Raschig DPS Synonym
- Sodium 3-[[(dimethylamino)thioxomethyl]thio]propanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.37 g/mol | CAS Common Chemistry |
| 266.36499999999995 g/mol | RDKit | |
| 266.365 g/mol | RDKit | |
| 267.352 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 265.995525556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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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MW = 266.37 g/mol. Edit any field — others recompute live.
