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Ammonium 1-Pyrrolidinedithiocarboxylate
CAS: 5108-96-3 | C5H12N2S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5108-96-3
Molecular Formula:
C5H12N2S2
Molecular Mass:
164.30 g/mol
Names and Synonyms:
Ammonium 1-Pyrrolidinedithiocarboxylate
1-Pyrrolidinecarbodithioic acid, ammonium salt (1:1)
1-Pyrrolidinecarbodithioic acid, ammonium salt
Ammonium 1-pyrrolidinecarbodithioate
Ammonium 1-pyrrolidinedithiocarboxylate
Ammonium pyrrolidinecarbodithioate
Ammonium N,N-tetramethylenedithiocarbamate
Ammonium pyrrolidinedithiocarboxylate
APDC
Ammonium pyrrolidine-1-dithiocarbamate
Ammonium pyrrolidine-N-dithiocarbamate
1-Pyrrolidinedithiocarboxylic acid ammonium salt
Identifiers:
SMILES:
N.S=C(S)N1CCCC1
InChI:
InChI=1S/C5H9NS2.H3N/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);1H3
Key Properties
Melting Point
142-143 °C @ Solvent: Water, Ethanol
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 | 164.30 g/mol | CAS Common Chemistry |
| 164.29899999999995 g/mol | RDKit | |
| 164.044190384 g/mol | RDKit | |
| Canonical SMILES | S=C(S)N1CCCC1.N | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS2.H3N/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDDIUTVUBYEEEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Ammonium 1-pyrrolidinedithiocarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.24 Ų | RDKit |
| LogP | 1.4588999999999999 | RDKit |
| Molar Refractivity | 47.413100000000014 | RDKit |
