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2-[4-(1,3-Dithiolan-2-Yl)Phenoxy]-N-Hydroxyethanimidamide
CAS: 262607-85-2 | C11H14N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
262607-85-2
Molecular Formula:
C11H14N2O2S2
Molecular Mass:
270.38 g/mol
Names and Synonyms:
2-[4-(1,3-Dithiolan-2-Yl)Phenoxy]-N-Hydroxyethanimidamide
Ethanimidamide, 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-hydroxy-
2-[4-(1,3-Dithiolan-2-yl)phenoxy]-N-hydroxyethanimidamide
Identifiers:
SMILES:
N=C(COc1ccc(C2SCCS2)cc1)NO
InChI:
InChI=1S/C11H14N2O2S2/c12-10(13-14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11,14H,5-7H2,(H2,12,13)
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 | 270.38 g/mol | CAS Common Chemistry |
| 270.37899999999996 g/mol | RDKit | |
| 270.049669688 g/mol | RDKit | |
| Canonical SMILES | N=C(NO)COC1=CC=C(C=C1)C2SCCS2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2S2/c12-10(13-14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11,14H,5-7H2,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GEOIYFLEWGZJBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-(1,3-Dithiolan-2-yl)phenoxy]-N-hydroxyethanimidamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.34 Ų | RDKit |
| LogP | 2.50007 | RDKit |
| Molar Refractivity | 72.24290000000002 | RDKit |
