| CAS Number | 1973485-27-6 |
| Catalog Number | AG002ARE(AGN-PC-0WNGV7) |
| Chemical Name | 4-[(4-Bromo-3-fluorophenyl)methyl]-1-thiomorpholine-1,1-dione |
| IUPAC Name | 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide |
| InChI | InChI=1S/C11H13BrFNO2S/c12-10-2-1-9(7-11(10)13)8-14-3-5-17(15,16)6-4-14/h1-2,7H,3-6,8H2 |
| InChI Key | BIIMHCMVLWTMGK-UHFFFAOYSA-N |
| MDL Number | MFCD30471628 |
| Molecular Formula | C11H13BrFNO2S |
| Molecular Weight | 322.1938 |
| SMILES | O=S1(=O)CCN(Cc2ccc(Br)c(F)c2)CC1 |
| Synonyms | 1973485-27-6,
4-[(4-Bromo-3-fluorophenyl)methyl]-1-thiomorpholine-1,1-dione,
4-(4-bromo-3-fluorobenzyl)thiomorpholine 1,1-dioxide,
4-[(4-bromo-3-fluorophenyl)methyl]-1??-thiomorpholine-1,1-dione,
SCHEMBL16444846,
MFCD30471628,
AKOS030628581,
ZINC177703953,
SB18131,
AS-53087,
CS-0051082,
KS-00000682,
Thiomorpholine, 4-[(4-bromo-3-fluorophenyl)methyl]-, 1,1-dioxide,
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| Complexity | 343 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.983g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.192g/mol |
| Monoisotopic Mass | 320.983g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number