| CAS Number | 138610-37-4 |
| Catalog Number | AG01AG9K(AGN-PC-0NI9HL) |
| Chemical Name | 7-Methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-one |
| IUPAC Name | 7-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one |
| InChI | InChI=1S/C11H12O2S/c1-13-8-4-5-11-9(7-8)10(12)3-2-6-14-11/h4-5,7H,2-3,6H2,1H3 |
| InChI Key | NQMVIVKNDUWBGD-UHFFFAOYSA-N |
| MDL Number | MFCD11104817 |
| Molecular Formula | C11H12O2S |
| Molecular Weight | 208.2768 |
| SMILES | COC1=CC2=C(SCCCC2=O)C=C1 |
| Synonyms | 7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-one,
138610-37-4,
SCHEMBL7222447,
NQMVIVKNDUWBGD-UHFFFAOYSA-N,
3716AJ,
ZINC34975092,
AKOS009327758,
NE19485,
SB12606,
CS-0068994,
7-methoxy-3,4-dihydro-1-benzothiepin-5(2H)-one,
7-methoxy-3,4-dihydrobenzo[b]thiepin-5(2H)-one,
C11H12O2S,
7-Methoxy-3,4-dihydro-2H-benzo[b]thiepin-5-one,
|
| Complexity | 217 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.275g/mol |
| Monoisotopic Mass | 208.056g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 51.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number