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Dimethylthiocarbamoyl Chloride
CAS: 16420-13-6 | C3H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16420-13-6
Molecular Formula:
C3H6ClNS
Molecular Weight:
123.608 g/mol
Names and Synonyms:
Dimethylthiocarbamoyl Chloride
(Chloromethanethioyl)dimethylamine
N,N-Dimethylcarbamothioyl chloride
Dimethylcarbamothioic chloride
N,N-Dimethylchlorothiocarbamate
N,N′-Dimethylchlorothioformamide
N,N-Dimethylthiocarbamic acid chloride
1-Chloro-N,N-dimethylthioformamide
Dimethylcarbamothioyl chloride
N,N-Dimethylthiocarbamyl chloride
N,N-Dimethylthiocarbamoyl chloride
Dimethylthiocarbamoyl chloride
N,N-Dimethylcarbamothioic chloride
Carbamyl chloride, dimethylthio-
Carbamothioic chloride, dimethyl-
Carbamoyl chloride, dimethylthio-
Carbamothioic chloride, N,N-dimethyl-
Identifiers:
SMILES:
CN(C)C(=S)Cl
InChI:
InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.608 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.99094787199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0716999999999999 | RDKit |
| molecular_mass | 123.61 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dimethylthiocarbamoyl_chloride None | Legacy Database |
| cas-boiling-point | 102 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | S=C(Cl)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PHWISQNXPLXQRU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42.5 °C None | Legacy Database |
| cas-name | Dimethylthiocarbamoyl chloride None | Legacy Database |
| wikipedia-name | Dimethylthiocarbamoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.13799999999999 | RDKit |
