≥95% 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 | C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)CSC4=CC=CC=C4 |
|---|---|
| IUPAC Name | 4-chloro-2-(phenylsulfanylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine |
| InChIKey | DDKXLNWDGWPPCD-UHFFFAOYSA-N |
| INCHI | 1S/C17H15ClN2S2/c18-16-15-12-8-4-5-9-13(12)22-17(15)20-14(19-16)10-21-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2 |
| Molecular Weight | 346.900 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Thiophenol ethers Halopyrimidines Alkylarylthioethers Benzene and substituted derivatives Aryl chlorides Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Thiophenol ether - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiophene - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 346.900 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 346.037 Da |
| Monoisotopic Mass | 346.037 Da |
| Topological Polar Surface Area | 79.300 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 378.000 |
| 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 |
![4-Chloro-2-[(phenylthio)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine - ≥95% , CAS No.128277-14-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)