for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=C(C=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2CC=C)OC |
|---|---|
| IUPAC Name | 10-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one |
| InChIKey | FKKIGRWXFYRCLD-UHFFFAOYSA-N |
| INCHI | 1S/C22H22N2O4S2/c1-4-10-24-21(26)19-14-6-5-7-18(14)30-20(19)23-22(24)29-12-15(25)13-8-9-16(27-2)17(11-13)28-3/h4,8-9,11H,1,5-7,10,12H2,2-3H3 |
| Molecular Weight | 442.600 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Dimethoxybenzenes Thienopyrimidines Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - O-dimethoxybenzene - Dimethoxybenzene - Thienopyrimidine - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Alkylarylthioether - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Lactam - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Ether - Thioether - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 442.600 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Exact Mass | 442.102 Da |
| Monoisotopic Mass | 442.102 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 715.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![10-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one - CAS No(314261-34-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D948968.jpg)