| CAS Number | 1016-60-0 |
| Catalog Number | AG01DTD9 |
| Chemical Name | 1-(3,5,7-trimethyl-1-benzothiophen-2-yl)ethan-1-one |
| IUPAC Name | 1-(3,5,7-trimethyl-1-benzothiophen-2-yl)ethanone |
| InChI | InChI=1S/C13H14OS/c1-7-5-8(2)12-11(6-7)9(3)13(15-12)10(4)14/h5-6H,1-4H3 |
| InChI Key | UTXTVLXQRMVZQV-UHFFFAOYSA-N |
| MDL Number | MFCD11207767 |
| Molecular Formula | C13H14OS |
| Molecular Weight | 218.3147 |
| SMILES | CC(C1=C(C)C2=C(C(=CC(=C2)C)C)S1)=O |
| Synonyms | 1-(3,5,7-TRIMETHYL-1-BENZOTHIOPHEN-2-YL)ETHAN-1-ONE,
1016-60-0,
AKOS009328508,
|
| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.314g/mol |
| Monoisotopic Mass | 218.077g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number