Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 20:30:25 UTC |
---|
Updated at | 2022-09-11 20:30:25 UTC |
---|
NP-MRD ID | NP0319466 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-(4-hydroxyphenyl)-5,6-dihydro-4h-1λ⁶,4-thiazine-1,1-dione |
---|
Description | 6-(4-Hydroxyphenyl)-3,4-dihydro-2H-1λ⁶,4-thiazine-1,1-dione belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 2-(4-hydroxyphenyl)-5,6-dihydro-4h-1λ⁶,4-thiazine-1,1-dione is found in Phorbas tenacior. 6-(4-Hydroxyphenyl)-3,4-dihydro-2H-1λ⁶,4-thiazine-1,1-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OC1=CC=C(C=C1)C1=CNCCS1(=O)=O InChI=1S/C10H11NO3S/c12-9-3-1-8(2-4-9)10-7-11-5-6-15(10,13)14/h1-4,7,11-12H,5-6H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C10H11NO3S |
---|
Average Mass | 225.2600 Da |
---|
Monoisotopic Mass | 225.04596 Da |
---|
IUPAC Name | 6-(4-hydroxyphenyl)-3,4-dihydro-2H-1λ⁶,4-thiazine-1,1-dione |
---|
Traditional Name | 2-(4-hydroxyphenyl)-5,6-dihydro-4H-1λ⁶,4-thiazine-1,1-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1=CC=C(C=C1)C1=CNCCS1(=O)=O |
---|
InChI Identifier | InChI=1S/C10H11NO3S/c12-9-3-1-8(2-4-9)10-7-11-5-6-15(10,13)14/h1-4,7,11-12H,5-6H2 |
---|
InChI Key | GUVLNFNFGNJCPX-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
---|
Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
---|
Alternative Parents | |
---|
Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Para-thiazine
- Monocyclic benzene moiety
- Sulfone
- Secondary aliphatic amine
- Enamine
- Organoheterocyclic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|