| CAS Number | 113760-29-5 |
| Catalog Number | AG0009LE(AGN-PC-00ODNI) |
| Chemical Name | 1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)- |
| IUPAC Name | 6,6-dimethyl-2-phenylimino-5,7-dihydro-1,3-benzoxathiol-4-one |
| InChI | InChI=1S/C15H15NO2S/c1-15(2)8-11(17)13-12(9-15)18-14(19-13)16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 |
| InChI Key | XFSSJIQCIPSBHJ-UHFFFAOYSA-N |
| MDL Number | MFCD22581249 |
| Molecular Formula | C15H15NO2S |
| Molecular Weight | 273.3501 |
| SMILES | CC1(CC2=C(SC(O2)=NC2=CC=CC=C2)C(C1)=O)C |
| Synonyms | 113760-29-5,
1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)-,
ACMC-20miyt,
CHEMBL2046944,
SCHEMBL16704269,
CTK0C8742,
DTXSID70552607,
NF?B Activation Inhibitor VI, BOT-64,
NF-kB Activation Inhibitor VI, BOT-64,
J-003017,
(2E)-6,6-Dimethyl-2-(phenylimino)-6,7-dihydro-2H-1,3-benzoxathiol-4(5H)-one,
XFSSJIQCIPSBHJ-UHFFFAOYSA-N,
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| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 273.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.35g/mol |
| Monoisotopic Mass | 273.082g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number