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Molecule
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
Identifiers
CAS Registry Number
95-06-7
SMILES
C=C(Cl)CSC(=S)N(CC)CC
InChI Key
XJCLWVXTCRQIDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
Names and Synonyms
- Sulfallate Common Name
- Carbamodithioic acid, N,N-diethyl-, 2-chloro-2-propen-1-yl ester Synonym
- Carbamic acid, diethyldithio-, 2-chloroallyl ester Synonym
- Carbamodithioic acid, diethyl-, 2-chloro-2-propenyl ester Synonym
- CP 4,742 Synonym
- Chlorallyl diethyldithiocarbamate Synonym
- 2-Chloroallyl N,N-diethyldithiocarbamate Synonym
- 2-Chloroallyl diethyldithiocarbamate Synonym
- Diethyldithiocarbamic acid 2-chloroallyl ester Synonym
- Vegadex Synonym
- CDEC Synonym
- Sulfallate Synonym
- Thioallate Synonym
- Vegadex super Synonym
- 2-Chlorallyl diethyldithiocarbamate Synonym
- NSC 16085 Synonym
- 2-Chloroallyl diethylcarbamodithioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.79 g/mol | CAS Common Chemistry |
| 223.79399999999998 g/mol | RDKit | |
| 223.794 g/mol | RDKit | |
| 223.777 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.088 g/cm3 @ 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 |
| 3.0988 | RDKit | |
| Molar Refractivity | 62.97000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 223.025619128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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
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MW = 223.79 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
