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Molecule
2-(Cyclohexylthio)-5-Nitrobenzaldehyde
CAS: 175278-46-3 · C13H15NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175278-46-3
- Molecular Formula
- C13H15NO3S
- Molecular Mass
- 265.33 g/mol
Identifiers
CAS Registry Number
175278-46-3
SMILES
O=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1
InChI Key
KKPVOEAECFNQNB-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2
Names and Synonyms
- 2-(Cyclohexylthio)-5-Nitrobenzaldehyde Synonym
- Benzaldehyde, 2-(cyclohexylthio)-5-nitro- Synonym
- 2-(Cyclohexylthio)-5-nitrobenzaldehyde Synonym
- 6-Cyclohexylthio-3-nitrobenzaldehyde Synonym
- 2-Cyclohexylsulfanyl-5-nitrobenzaldehyde Synonym
- 2-(Cyclohexylsulfanyl)-5-nitrobenzaldehyde Synonym
- 2-(Cyclohexylsulfanyl)-5-nitrobenzenecarbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.33 g/mol | CAS Common Chemistry |
| 265.334 g/mol | RDKit | |
| 265.327 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC(=CC=C1SC2CCCCC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKPVOEAECFNQNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Cyclohexylthio)-5-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| LogP | 3.8321000000000023 | RDKit |
| 3.8321 | RDKit | |
| Molar Refractivity | 71.21390000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 265.07726434 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 = 265.33 g/mol. Edit any field — others recompute live.
