| CAS Number | 729598-32-7 |
| Catalog Number | AG00ICC2(AGN-PC-0OH7KY) |
| Chemical Name | Allyl 4-bromobenzyl sulfide |
| IUPAC Name | 1-bromo-4-(prop-2-enylsulfanylmethyl)benzene |
| InChI | InChI=1S/C10H11BrS/c1-2-7-12-8-9-3-5-10(11)6-4-9/h2-6H,1,7-8H2 |
| InChI Key | QDIFQOUHVMLSLO-UHFFFAOYSA-N |
| MDL Number | MFCD29764396 |
| Molecular Formula | C10H11BrS |
| Molecular Weight | 243.1633 |
| SMILES | C=CCSCc1ccc(cc1)Br |
| Synonyms | Allyl 4-bromobenzyl sulfide,
729598-32-7,
ZINC220535115,
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| Complexity | 128 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.162g/mol |
| Monoisotopic Mass | 241.976g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 25.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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