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Carbonodithioic Acid, O-Butyl Ester, Sodium Salt (1:1)
CAS: 141-33-3 | C5H10NaOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-33-3
Molecular Formula:
C5H10NaOS2
Molecular Mass:
173.26 g/mol
Names and Synonyms:
Carbonodithioic Acid, O-Butyl Ester, Sodium Salt (1:1)
Carbonodithioic acid, O-butyl ester, sodium salt (1:1)
Xanthic acid, butyl-, sodium salt
Carbonodithioic acid, O-butyl ester, sodium salt
Raconite
Sodium butylxanthate
Sodium butylxanthogenate
Sodium O-butyl dithiocarbonate
Dingji Huangyao
Identifiers:
SMILES:
CCCCOC(=S)S.[Na]
InChI:
InChI=1S/C5H10OS2.Na/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);
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 | 173.26 g/mol | CAS Common Chemistry |
| 173.258 g/mol | RDKit | |
| 173.00707622 g/mol | RDKit | |
| Canonical SMILES | [Na].S=C(S)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS2.Na/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=KEBBDOJSZPDKRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonodithioic acid, O-butyl ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.637 | RDKit |
| Molar Refractivity | 48.19800000000002 | RDKit |
