| Canonical Smiles | C1=CC=C(C=C1)CC2=CC=C(S2)C=O |
|---|---|
| IUPAC Name | 5-benzylthiophene-2-carbaldehyde |
| InChIKey | DYTNGDNLLFVCBH-UHFFFAOYSA-N |
| INCHI | 1S/C12H10OS/c13-9-12-7-6-11(14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2 |
| Isomeric SMILES | C1=CC=C(C=C1)CC2=CC=C(S2)C=O |
| PubChem CID | 7017105 |
| Molecular Weight | 202.27 |
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 | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | 2,5-disubstituted thiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,5-disubstituted thiophenes |
| Alternative Parents | Aryl-aldehydes Benzene and substituted derivatives Heteroaromatic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,5-disubstituted thiophene - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
| External Descriptors | Not available |
| Molecular Weight | 202.270 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 202.045 Da |
| Monoisotopic Mass | 202.045 Da |
| Topological Polar Surface Area | 45.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 187.000 |
| 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 |
