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Molecule
Carboxin
CAS: 5234-68-4 · C12H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5234-68-4
- Molecular Formula
- C12H13NO2S
- Molecular Mass
- 235.31 g/mol
Identifiers
CAS Registry Number
5234-68-4
SMILES
CC1=C(C(O)=Nc2ccccc2)SCCO1
InChI Key
GYSSRZJIHXQEHQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
Names and Synonyms
- Carboxin Common Name
- 1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl- Synonym
- 1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl- Synonym
- 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide Synonym
- D 735 Synonym
- DCMO Synonym
- 2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin Synonym
- Vitavax Synonym
- Carboxine Synonym
- F 735 Synonym
- Carboxin Synonym
- 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide Synonym
- 2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide Synonym
- DMOC Synonym
- 1-Oxa-2-methyl-3-(anilidocarbonyl)-4-thiacyclohex-2-ene Synonym
- Vitavax 735D Synonym
- Vitavax 75W Synonym
- Vitavax 100 Synonym
- Carbathiin Synonym
- V 4X Synonym
- 2,3-Dihydro-6-methyl-1,4-oxathiine-5-carboxylic acid anilide Synonym
- Vitaflo 250 Synonym
- Karboxyn Synonym
- Fenoxan Synonym
- N-Phenyl-2-methyl-5,6-dihydrooxathiin-3-carboxamide Synonym
- Vitavax EC 200 Synonym
- NSC 263492 Synonym
- 2,3-Dihydro-6-methyloxathiin-5-carboxanilide Synonym
- Vitavax 34 Synonym
- 2-Methyl-5,6-dihydro-[1,4]oxathiine-3-carboxylic acid phenylamide Synonym
- 2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide Synonym
- VitavaxThiran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.31 g/mol | CAS Common Chemistry |
| 235.30799999999996 g/mol | RDKit | |
| 235.308 g/mol | RDKit | |
| 235.301 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C=2SCCOC2C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GYSSRZJIHXQEHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-95 °C | CAS Common Chemistry |
| Name | Carboxin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.2695000000000016 | RDKit |
| 3.2695 | RDKit | |
| Molar Refractivity | 67.27580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 235.066699656 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
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.
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MW = 235.31 g/mol. Edit any field — others recompute live.
