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Molecule
(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
Identifiers
CAS Registry Number
17692-71-6
SMILES
COc1cc(C(=S)N2CCOCC2)ccc1O
InChI Key
WQYRHRAZNNRDIA-UHFFFAOYSA-N
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
Names and Synonyms
- (4-Hydroxy-3-Methoxyphenyl)-4-Morpholinylmethanethione Synonym
- Methanethione, (4-hydroxy-3-methoxyphenyl)-4-morpholinyl- Synonym
- Morpholine, 4-(thiovanilloyl)- Synonym
- Morpholine, 4-[(4-hydroxy-3-methoxyphenyl)thioxomethyl]- Synonym
- (4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione Synonym
- 4-(Thiovanilloyl)morpholine Synonym
- Vanitiolide Synonym
- Bildux Synonym
- Vanitiolid Synonym
- NSC 406669 Synonym
- (4-Hydroxy-3-methoxyphenyl)(morpholino)methanethione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.32 g/mol | CAS Common Chemistry |
| 253.32299999999995 g/mol | RDKit | |
| 253.323 g/mol | RDKit | |
| 253.316 g/mol | chempirical lib | |
| 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 |
| 41.93 Ų | RDKit | |
| LogP | 1.4084999999999999 | RDKit |
| 1.4085 | RDKit | |
| Molar Refractivity | 68.75080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 253.07726434 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| 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 = 253.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3S.
