Back to Search
Molecule
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
Identifiers
CAS Registry Number
16420-13-6
SMILES
CN(C)C(=S)Cl
InChI Key
PHWISQNXPLXQRU-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3
Names and Synonyms
- Dimethylthiocarbamoyl Chloride Common Name
- Carbamothioic chloride, N,N-dimethyl- Synonym
- Carbamoyl chloride, dimethylthio- Synonym
- Carbamothioic chloride, dimethyl- Synonym
- Carbamyl chloride, dimethylthio- Synonym
- N,N-Dimethylcarbamothioic chloride Synonym
- Dimethylthiocarbamoyl chloride Synonym
- N,N-Dimethylthiocarbamoyl chloride Synonym
- N,N-Dimethylthiocarbamyl chloride Synonym
- Dimethylcarbamothioyl chloride Synonym
- 1-Chloro-N,N-dimethylthioformamide Synonym
- N,N-Dimethylthiocarbamic acid chloride Synonym
- N,N′-Dimethylchlorothioformamide Synonym
- N,N-Dimethylchlorothiocarbamate Synonym
- Dimethylcarbamothioic chloride Synonym
- N,N-Dimethylcarbamothioyl chloride Synonym
- (Chloromethanethioyl)dimethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.61 g/mol | CAS Common Chemistry |
| 123.608 g/mol | RDKit | |
| 123.598 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylthiocarbamoyl_chloride | 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 |
| 1.0717 | RDKit | |
| Molar Refractivity | 32.13799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 122.99094787199999 g/mol | RDKit |
| Boiling Point | 102 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 123.61 g/mol. Edit any field — others recompute live.
