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2-Methyl-4,6-Bis(Methylthio)-1,3-Benzenediamine
CAS: 104983-85-9 | C9H14N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104983-85-9
Molecular Formula:
C9H14N2S2
Molecular Mass:
214.36 g/mol
Names and Synonyms:
2-Methyl-4,6-Bis(Methylthio)-1,3-Benzenediamine
1,3-Benzenediamine, 2-methyl-4,6-bis(methylthio)-
2-Methyl-4,6-bis(methylthio)-1,3-benzenediamine
3,5-Bis(methylthio)-2,6-toluenediamine
3,5-Dimethylthio-2,6-toluenediamine
2-Methyl-4,6-di(methylthio)-1,3-benzenediamine
3,5-Dimethylthio-2,6-diaminotoluene
2-Methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine
Identifiers:
SMILES:
CSc1cc(SC)c(N)c(C)c1N
InChI:
InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 214.36 g/mol | CAS Common Chemistry |
| 214.35899999999995 g/mol | RDKit | |
| 214.059840448 g/mol | RDKit | |
| Canonical SMILES | S(C=1C=C(SC)C(N)=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXDBDYPHJXUHEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4,6-bis(methylthio)-1,3-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 2.6032200000000003 | RDKit |
| Molar Refractivity | 63.56580000000001 | RDKit |
