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3-Bromo-3-Methyl-2-[(2-Nitrophenyl)Thio]-3H-Indole
CAS: 27933-36-4 | C15H11BrN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27933-36-4
Molecular Formula:
C15H11BrN2O2S
Molecular Mass:
363.24 g/mol
Names and Synonyms:
3-Bromo-3-Methyl-2-[(2-Nitrophenyl)Thio]-3H-Indole
3H-Indole, 3-bromo-3-methyl-2-[(2-nitrophenyl)thio]-
3H-Indole, 3-bromo-3-methyl-2-[(o-nitrophenyl)thio]-
3-Bromo-3-methyl-2-[(2-nitrophenyl)thio]-3H-indole
2-(2-Nitrophenylsulfenyl)-3-methyl-3-bromoindolenine
BNPS-skatole
NSC 240875
3-Bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole
Identifiers:
SMILES:
CC1(Br)C(Sc2ccccc2[N+](=O)[O-])=Nc2ccccc21
InChI:
InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 363.24 g/mol | CAS Common Chemistry |
| 363.2360000000001 g/mol | RDKit | |
| 361.972460692 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SC2=NC=3C=CC=CC3C2(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXTVQNYQYUTQAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-3-methyl-2-[(2-nitrophenyl)thio]-3H-indole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.5 Ų | RDKit |
| LogP | 5.0408000000000035 | RDKit |
| Molar Refractivity | 88.7694 | RDKit |
