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Sulfallate
CAS: 95-06-7 | C8H14ClNS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-06-7
Molecular Formula:
C8H14ClNS2
Molecular Mass:
223.79 g/mol
Names and Synonyms:
Sulfallate
Carbamodithioic acid, N,N-diethyl-, 2-chloro-2-propen-1-yl ester
Carbamic acid, diethyldithio-, 2-chloroallyl ester
Carbamodithioic acid, diethyl-, 2-chloro-2-propenyl ester
CP 4,742
Chlorallyl diethyldithiocarbamate
2-Chloroallyl N,N-diethyldithiocarbamate
2-Chloroallyl diethyldithiocarbamate
Diethyldithiocarbamic acid 2-chloroallyl ester
Vegadex
CDEC
Sulfallate
Thioallate
Vegadex super
2-Chlorallyl diethyldithiocarbamate
NSC 16085
2-Chloroallyl diethylcarbamodithioate
Identifiers:
SMILES:
C=C(Cl)CSC(=S)N(CC)CC
InChI:
InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
Key Properties
Boiling Point
128-130 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 | 223.79 g/mol | CAS Common Chemistry |
| 223.79399999999998 g/mol | RDKit | |
| 223.025619128 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.088 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 128-130 °C | CAS Common Chemistry |
| Canonical SMILES | S=C(SCC(Cl)=C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJCLWVXTCRQIDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfallate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 3.0988000000000016 | RDKit |
| Molar Refractivity | 62.97000000000003 | RDKit |
