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Molecule
1-Chloro-2-Methyl-3-(Methylthio)Benzene
CAS: 82961-52-2 · C8H9ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82961-52-2
- Molecular Formula
- C8H9ClS
- Molecular Mass
- 172.68 g/mol
Identifiers
CAS Registry Number
82961-52-2
SMILES
CSc1cccc(Cl)c1C
InChI Key
QNMYJMZVOFQIRD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
Names and Synonyms
- 1-Chloro-2-Methyl-3-(Methylthio)Benzene Synonym
- Benzene, 1-chloro-2-methyl-3-(methylthio)- Synonym
- 1-Chloro-2-methyl-3-(methylthio)benzene Synonym
- 2-Chloro-6-(methylthio)toluene Synonym
- 1-Chloro-2-methyl-3-methylsulfanylbenzene Synonym
- 1-Chloro-2-methyl-3-(methylsulfanyl)benzene Synonym
- 3-Chloro-2-methylphenyl methyl sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.68 g/mol | CAS Common Chemistry |
| 172.67999999999995 g/mol | RDKit | |
| 174.563 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(SC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNMYJMZVOFQIRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-methyl-3-(methylthio)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3703200000000013 | RDKit |
| 3.3703 | RDKit | |
| Molar Refractivity | 47.97000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 172.011348968 g/mol | RDKit |
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
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MW = 172.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClS.
