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(4-Hydroxy-3-Methoxyphenyl)-4-Morpholinylmethanethione
CAS: 17692-71-6 | C12H15NO3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17692-71-6
Molecular Formula:
C12H15NO3S
Molecular Mass:
253.32 g/mol
Names and Synonyms:
(4-Hydroxy-3-Methoxyphenyl)-4-Morpholinylmethanethione
Methanethione, (4-hydroxy-3-methoxyphenyl)-4-morpholinyl-
Morpholine, 4-(thiovanilloyl)-
Morpholine, 4-[(4-hydroxy-3-methoxyphenyl)thioxomethyl]-
(4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione
4-(Thiovanilloyl)morpholine
Vanitiolide
Bildux
Vanitiolid
NSC 406669
(4-Hydroxy-3-methoxyphenyl)(morpholino)methanethione
Identifiers:
SMILES:
COc1cc(C(=S)N2CCOCC2)ccc1O
InChI:
InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3
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 | 253.32 g/mol | CAS Common Chemistry |
| 253.32299999999995 g/mol | RDKit | |
| 253.07726434 g/mol | RDKit | |
| Canonical SMILES | S=C(C1=CC=C(O)C(OC)=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQYRHRAZNNRDIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.93000000000001 Ų | RDKit |
| LogP | 1.4084999999999999 | RDKit |
| Molar Refractivity | 68.75080000000003 | RDKit |
