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2-(Cyclohexylthio)-5-Nitrobenzaldehyde
CAS: 175278-46-3 | C13H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-46-3
Molecular Formula:
C13H15NO3S
Molecular Mass:
265.33 g/mol
Names and Synonyms:
2-(Cyclohexylthio)-5-Nitrobenzaldehyde
Benzaldehyde, 2-(cyclohexylthio)-5-nitro-
2-(Cyclohexylthio)-5-nitrobenzaldehyde
6-Cyclohexylthio-3-nitrobenzaldehyde
2-Cyclohexylsulfanyl-5-nitrobenzaldehyde
2-(Cyclohexylsulfanyl)-5-nitrobenzaldehyde
2-(Cyclohexylsulfanyl)-5-nitrobenzenecarbaldehyde
Identifiers:
SMILES:
O=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1
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
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 | 265.33 g/mol | CAS Common Chemistry |
| 265.334 g/mol | RDKit | |
| 265.07726434 g/mol | RDKit | |
| 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 |
| LogP | 3.8321000000000023 | RDKit |
| Molar Refractivity | 71.21390000000004 | RDKit |
