| CAS Number | 1217500-91-8 |
| Catalog Number | AG0015RW(AGN-PC-07XUHL) |
| Chemical Name | Boronic acid, B-[4-[(3-methylbutyl)thio]phenyl]- |
| IUPAC Name | [4-(3-methylbutylsulfanyl)phenyl]boronic acid |
| InChI | InChI=1S/C11H17BO2S/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-6,9,13-14H,7-8H2,1-2H3 |
| InChI Key | YGCYBBGQZWWUBS-UHFFFAOYSA-N |
| MDL Number | MFCD12546538 |
| Molecular Formula | C11H17BO2S |
| Molecular Weight | 224.1275 |
| SMILES | CC(C)CCSC1=CC=C(B(O)O)C=C1 |
| Synonyms | 1217500-91-8,
4-(Isopentylthio)phenylboronic acid,
(4-(Isopentylthio)phenyl)boronic acid,
ACMC-209ag3,
CTK4B2662,
DTXSID00675217,
ANW-17809,
MFCD12546538,
AKOS015839584,
ZINC169904911,
OR361295,
AX8232721,
TR-034682,
X1667,
A-5538,
{4-[(3-Methylbutyl)sulfanyl]phenyl}boronic acid,
Boronic acid, B-[4-[(3-methylbutyl)thio]phenyl]-,
I04-2196,
C11H17BO2S,
(4-(Isopentylthio)phenyl)boronicacid,
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| Complexity | 168 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.125g/mol |
| Monoisotopic Mass | 224.104g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 65.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number