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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
Names and Synonyms:
Carboxin
1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-
1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-
5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide
D 735
DCMO
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin
Vitavax
Carboxine
F 735
Carboxin
5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide
2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide
DMOC
1-Oxa-2-methyl-3-(anilidocarbonyl)-4-thiacyclohex-2-ene
Vitavax 735D
Vitavax 75W
Vitavax 100
Carbathiin
V 4X
2,3-Dihydro-6-methyl-1,4-oxathiine-5-carboxylic acid anilide
Vitaflo 250
Karboxyn
Fenoxan
N-Phenyl-2-methyl-5,6-dihydrooxathiin-3-carboxamide
Vitavax EC 200
NSC 263492
2,3-Dihydro-6-methyloxathiin-5-carboxanilide
Vitavax 34
2-Methyl-5,6-dihydro-[1,4]oxathiine-3-carboxylic acid phenylamide
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
VitavaxThiran
Identifiers:
SMILES:
CC1=C(C(O)=Nc2ccccc2)SCCO1
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)
Key Properties
Melting Point
93-95 °C
CAS Common Chemistry
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 | 235.31 g/mol | CAS Common Chemistry |
| 235.30799999999996 g/mol | RDKit | |
| 235.066699656 g/mol | RDKit | |
| 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 |
| LogP | 3.2695000000000016 | RDKit |
| Molar Refractivity | 67.27580000000003 | RDKit |
