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Molecule
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
Identifiers
CAS Registry Number
27933-36-4
SMILES
CC1(Br)C(Sc2ccccc2[N+](=O)[O-])=Nc2ccccc21
InChI Key
BXTVQNYQYUTQAZ-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Bromo-3-Methyl-2-[(2-Nitrophenyl)Thio]-3H-Indole Systematic Name
- 3H-Indole, 3-bromo-3-methyl-2-[(2-nitrophenyl)thio]- Synonym
- 3H-Indole, 3-bromo-3-methyl-2-[(o-nitrophenyl)thio]- Synonym
- 3-Bromo-3-methyl-2-[(2-nitrophenyl)thio]-3H-indole Synonym
- 2-(2-Nitrophenylsulfenyl)-3-methyl-3-bromoindolenine Synonym
- BNPS-skatole Synonym
- NSC 240875 Synonym
- 3-Bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.24 g/mol | CAS Common Chemistry |
| 363.2360000000001 g/mol | RDKit | |
| 363.236 g/mol | RDKit | |
| 365.122 g/mol | chempirical lib | |
| 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 |
| 50.66 Ų | chempirical lib | |
| LogP | 5.0408000000000035 | RDKit |
| 5.0408 | RDKit | |
| Molar Refractivity | 88.7694 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| Exact Mass | 361.972460692 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 |
|---|
200 ppm
180
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20
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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 = 363.24 g/mol. Edit any field — others recompute live.
