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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 Mass:
123.61 g/mol
Names and Synonyms:
Dimethylthiocarbamoyl Chloride
Carbamothioic chloride, N,N-dimethyl-
Carbamoyl chloride, dimethylthio-
Carbamothioic chloride, dimethyl-
Carbamyl chloride, dimethylthio-
N,N-Dimethylcarbamothioic chloride
Dimethylthiocarbamoyl chloride
N,N-Dimethylthiocarbamoyl chloride
N,N-Dimethylthiocarbamyl chloride
Dimethylcarbamothioyl chloride
1-Chloro-N,N-dimethylthioformamide
N,N-Dimethylthiocarbamic acid chloride
N,N′-Dimethylchlorothioformamide
N,N-Dimethylchlorothiocarbamate
Dimethylcarbamothioic chloride
N,N-Dimethylcarbamothioyl chloride
(Chloromethanethioyl)dimethylamine
Identifiers:
SMILES:
CN(C)C(=S)Cl
InChI:
InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
Key Properties
Boiling Point
102 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
42.5 °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 | 123.61 g/mol | CAS Common Chemistry |
| 123.608 g/mol | RDKit | |
| 122.99094787199999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylthiocarbamoyl_chloride | CAS Common Chemistry |
| Boiling Point | 102 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C(Cl)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHWISQNXPLXQRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5 °C | CAS Common Chemistry |
| Name | Dimethylthiocarbamoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.0716999999999999 | RDKit |
| Molar Refractivity | 32.13799999999999 | RDKit |
