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Molecule
2,5-Diethoxy-4-[(4-Methylphenyl)Thio]Benzenamine
CAS: 68400-48-6 · C17H21NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68400-48-6
- Molecular Formula
- C17H21NO2S
- Molecular Mass
- 303.43 g/mol
Identifiers
CAS Registry Number
68400-48-6
SMILES
CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1N
InChI Key
ONYJVUIBPVYRDL-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3
Names and Synonyms
- 2,5-Diethoxy-4-[(4-Methylphenyl)Thio]Benzenamine Systematic Name
- Benzenamine, 2,5-diethoxy-4-[(4-methylphenyl)thio]- Synonym
- 2,5-Diethoxy-4-[(4-methylphenyl)thio]benzenamine Synonym
- 2,5-Diethoxy-4-((4-methylphenyl)thio)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.43 g/mol | CAS Common Chemistry |
| 303.427 g/mol | RDKit | |
| 305.313 g/mol | chempirical lib | |
| Canonical SMILES | O(C1=CC(N)=C(OCC)C=C1SC2=CC=C(C=C2)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONYJVUIBPVYRDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Diethoxy-4-[(4-methylphenyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 4.525820000000003 | RDKit |
| 4.5258 | RDKit | |
| Molar Refractivity | 88.49440000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 303.129299912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 303.43 g/mol. Edit any field — others recompute live.
