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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 Weight:
151.662 g/mol
Names and Synonyms:
Diethylthiocarbamoyl Chloride
(Chloromethanethioyl)diethylamine
NSC 379476
Diethylcarbamothioyl chloride
N,N-Diethylthiocarbamoyl chloride
Diethylthiocarbamyl chloride
Diethylthiocarbamoyl chloride
N,N-Diethylcarbamothioic chloride
Carbamothioic chloride, diethyl-
Carbamoyl chloride, diethylthio-
Carbamothioic chloride, N,N-diethyl-
Identifiers:
SMILES:
CCN(CC)C(=S)Cl
InChI:
InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 3.24 Ų | RDKit |
| Physical Properties | LogP | 1.8519 | RDKit |
| molecular_mass | 151.66 g/mol | Legacy Database | |
| cas-boiling-point | 113 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | S=C(Cl)N(CC)CC | Legacy Database | |
| cas-inchi | InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HUUSTUALCPTCGJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 47-49 °C | Legacy Database | |
| cas-name | Diethylthiocarbamoyl chloride | Legacy Database | |
| Molar | Molar Refractivity | 41.372000000000014 | RDKit |
| Molecular | Molecular Weight | 151.662 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.022248 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
