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1-Chloro-2-Methyl-3-(Methylthio)Benzene
CAS: 82961-52-2 | C8H9ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82961-52-2
Molecular Formula:
C8H9ClS
Molecular Mass:
172.68 g/mol
Names and Synonyms:
1-Chloro-2-Methyl-3-(Methylthio)Benzene
Benzene, 1-chloro-2-methyl-3-(methylthio)-
1-Chloro-2-methyl-3-(methylthio)benzene
2-Chloro-6-(methylthio)toluene
1-Chloro-2-methyl-3-methylsulfanylbenzene
1-Chloro-2-methyl-3-(methylsulfanyl)benzene
3-Chloro-2-methylphenyl methyl sulfide
Identifiers:
SMILES:
CSc1cccc(Cl)c1C
InChI:
InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
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 | 172.68 g/mol | CAS Common Chemistry |
| 172.67999999999995 g/mol | RDKit | |
| 172.011348968 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.97000000000002 | RDKit |
