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Molecule
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
Identifiers
CAS Registry Number
104983-85-9
SMILES
CSc1cc(SC)c(N)c(C)c1N
InChI Key
TXDBDYPHJXUHEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3
Names and Synonyms
- 2-Methyl-4,6-Bis(Methylthio)-1,3-Benzenediamine Systematic Name
- 1,3-Benzenediamine, 2-methyl-4,6-bis(methylthio)- Synonym
- 2-Methyl-4,6-bis(methylthio)-1,3-benzenediamine Synonym
- 3,5-Bis(methylthio)-2,6-toluenediamine Synonym
- 3,5-Dimethylthio-2,6-toluenediamine Synonym
- 2-Methyl-4,6-di(methylthio)-1,3-benzenediamine Synonym
- 3,5-Dimethylthio-2,6-diaminotoluene Synonym
- 2-Methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.36 g/mol | CAS Common Chemistry |
| 214.35899999999995 g/mol | RDKit | |
| 214.359 g/mol | RDKit | |
| 216.238 g/mol | chempirical lib | |
| 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 |
| 2.6032 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 63.56580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 214.059840448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 214.36 g/mol. Edit any field — others recompute live.
