Back to Search
Molecule
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
Identifiers
CAS Registry Number
88-11-9
SMILES
CCN(CC)C(=S)Cl
InChI Key
HUUSTUALCPTCGJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
Names and Synonyms
- Diethylthiocarbamoyl Chloride Common Name
- Carbamothioic chloride, N,N-diethyl- Synonym
- Carbamoyl chloride, diethylthio- Synonym
- Carbamothioic chloride, diethyl- Synonym
- N,N-Diethylcarbamothioic chloride Synonym
- Diethylthiocarbamoyl chloride Synonym
- Diethylthiocarbamyl chloride Synonym
- N,N-Diethylthiocarbamoyl chloride Synonym
- Diethylcarbamothioyl chloride Synonym
- NSC 379476 Synonym
- (Chloromethanethioyl)diethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.66 g/mol | CAS Common Chemistry |
| 151.662 g/mol | RDKit | |
| 151.652 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 151.022248 g/mol | RDKit |
| Boiling Point | 113 °C @ 10 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 = 151.66 g/mol. Edit any field — others recompute live.
