| CAS Number | 110766-86-4 |
| Catalog Number | AG01A68E(AGN-PC-00O2IG) |
| Chemical Name | 8-Methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one |
| IUPAC Name | 8-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one |
| InChI | InChI=1S/C10H11NOS/c1-7-2-3-8-9(6-7)13-5-4-10(12)11-8/h2-3,6H,4-5H2,1H3,(H,11,12) |
| InChI Key | DKKQPFYKKGRYHN-UHFFFAOYSA-N |
| MDL Number | MFCD16171063 |
| Molecular Formula | C10H11NOS |
| Molecular Weight | 193.2654 |
| SMILES | CC1=CC2=C(NC(CCS2)=O)C=C1 |
| Synonyms | 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one,
110766-86-4,
SCHEMBL8853748,
ZINC34160141,
AKOS005062061,
NE45225,
8-methyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one,
8-Methyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-one,
|
| Complexity | 207 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 193.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 193.264g/mol |
| Monoisotopic Mass | 193.056g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number