| CAS Number | 56639-88-4 |
| Catalog Number | AG00IA3T(AGN-PC-0NJNL0) |
| Chemical Name | 2,3-Dihydro-3-keto-5-methylbenzothiophene |
| IUPAC Name | 5-methyl-1-benzothiophen-3-one |
| InChI | InChI=1S/C9H8OS/c1-6-2-3-9-7(4-6)8(10)5-11-9/h2-4H,5H2,1H3 |
| InChI Key | FDUUXIYDLKFEPF-UHFFFAOYSA-N |
| MDL Number | MFCD22068611 |
| Molecular Formula | C9H8OS |
| Molecular Weight | 164.2242 |
| SMILES | CC1=CC2=C(SCC2=O)C=C1 |
| Synonyms | 56639-88-4,
5-methylbenzo[b]thiophen-3(2H)-one,
Benzo[b]thiophen-3(2H)-one, 5-methyl-,
2,3-DIHYDRO-3-KETO-5-METHYLBENZOTHIOPHENE,
SCHEMBL10054228,
CTK1F4159,
DTXSID20504757,
ZINC82404223,
5-Methyl-1-benzothiophen-3(2H)-one,
AKOS022713898,
5-Methyl-1-benzothiophene-3(2H)-one,
F1905-6537,
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| Complexity | 178 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 164.222g/mol |
| Monoisotopic Mass | 164.03g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 42.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number