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Molecule
Perchloromethyl Mercaptan
CAS: 594-42-3 · CCl4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 594-42-3
- Molecular Formula
- CCl4S
- Molecular Mass
- 185.89 g/mol
Identifiers
CAS Registry Number
594-42-3
SMILES
ClSC(Cl)(Cl)Cl
InChI Key
RYFZYYUIAZYQLC-UHFFFAOYSA-N
InChI
InChI=1S/CCl4S/c2-1(3,4)6-5
Names and Synonyms
- Perchloromethyl Mercaptan Synonym
- Methanesulfenyl chloride, trichloro- Synonym
- Trichloromethanesulfenyl chloride Synonym
- Perchloromethyl mercaptan Synonym
- Trichloromethanesulphenyl chloride Synonym
- (Trichloromethyl)sulfenyl chloride Synonym
- Perchloromethanethiol Synonym
- NSC 66404 Synonym
- Trichloromethylsulfanyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.89 g/mol | CAS Common Chemistry |
| 185.89000000000001 g/mol | RDKit | |
| 185.871 g/mol | chempirical lib | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perchloromethyl_mercaptan | CAS Common Chemistry |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClSC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CCl4S/c2-1(3,4)6-5 | CAS Common Chemistry |
| InChI Key | InChIKey=RYFZYYUIAZYQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trichloromethanesulfenyl 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 | 0.0 Ų | RDKit |
| LogP | 3.2010999999999994 | RDKit |
| 3.2011 | RDKit | |
| 3.5 | chempirical lib | |
| Molar Refractivity | 33.734 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.84748172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 185.89 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
