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Diethylthiocarbamoyl Chloride
CAS: 88-11-9 | C5H10ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-11-9
Molecular Formula:
C5H10ClNS
Molecular Mass:
151.66 g/mol
Names and Synonyms:
Diethylthiocarbamoyl Chloride
Carbamothioic chloride, N,N-diethyl-
Carbamoyl chloride, diethylthio-
Carbamothioic chloride, diethyl-
N,N-Diethylcarbamothioic chloride
Diethylthiocarbamoyl chloride
Diethylthiocarbamyl chloride
N,N-Diethylthiocarbamoyl chloride
Diethylcarbamothioyl chloride
NSC 379476
(Chloromethanethioyl)diethylamine
Identifiers:
SMILES:
CCN(CC)C(=S)Cl
InChI:
InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
Key Properties
Boiling Point
113 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
47-49 °C
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 | 151.66 g/mol | CAS Common Chemistry |
| 151.662 g/mol | RDKit | |
| 151.022248 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C(Cl)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUUSTUALCPTCGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | Diethylthiocarbamoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.8519 | RDKit |
| Molar Refractivity | 41.372000000000014 | RDKit |
