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Molecule
Nifuratel
CAS: 4936-47-4 · C10H11N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4936-47-4
- Molecular Formula
- C10H11N3O5S
- Molecular Mass
- 285.28 g/mol
Identifiers
CAS Registry Number
4936-47-4
SMILES
CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1
InChI Key
SRQKTCXJCCHINN-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3
Names and Synonyms
- Nifuratel Common Name
- 2-Oxazolidinone, 5-[(methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]- Synonym
- 2-Oxazolidinone, 5-[(methylthio)methyl]-3-[(5-nitrofurfurylidene)amino]- Synonym
- 5-[(Methylthio)methyl]-3-[[(5-nitro-2-furanyl)methylene]amino]-2-oxazolidinone Synonym
- Macmiror Synonym
- Magmilor Synonym
- Methylmercadone Synonym
- 5-[(Methylthio)methyl]-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone Synonym
- Nifuratel Synonym
- 3-[(5-Nitro-2-furfurylidene)amino]-5-[(methylthio)methyl]-2-oxazolidinone Synonym
- Polmiror Synonym
- 5-(Methylmercaptomethyl)-3-(5-nitro-2-furfurylidenamino)-2-oxazolidinone Synonym
- Omnes Synonym
- Tydantil Synonym
- 5-(Methylthiomethyl)-3-(5-nitro-2-furfurylidenamino)oxazolidin-2-one Synonym
- NF 113 Synonym
- SAP 113 Synonym
- Inimur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.28 g/mol | CAS Common Chemistry |
| 285.28100000000006 g/mol | RDKit | |
| 285.281 g/mol | RDKit | |
| 285.274 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(CSC)CN1N=CC=2OC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRQKTCXJCCHINN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | Nifuratel | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.17999999999999 Ų | RDKit |
| 98.18 Ų | RDKit | |
| LogP | 1.7055 | RDKit |
| Molar Refractivity | 68.31340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 285.041941452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 285.28 g/mol. Edit any field — others recompute live.
