| CAS Number | 1803566-42-8 |
| Catalog Number | AG01B9O6 |
| Chemical Name | N-[(3-bromophenyl)methyl]thian-4-amine hydrochloride |
| IUPAC Name | N-[(3-bromophenyl)methyl]thian-4-amine;hydrochloride |
| InChI | InChI=1S/C12H16BrNS.ClH/c13-11-3-1-2-10(8-11)9-14-12-4-6-15-7-5-12;/h1-3,8,12,14H,4-7,9H2;1H |
| InChI Key | GCUBRBUOWRYKGV-UHFFFAOYSA-N |
| MDL Number | MFCD28383941 |
| Molecular Formula | C12H17BrClNS |
| Molecular Weight | 322.6921 |
| SMILES | Cl.BrC1=CC(CNC2CCSCC2)=CC=C1 |
| Synonyms | N-[(3-bromophenyl)methyl]thian-4-amine hydrochloride,
1803566-42-8,
|
| Complexity | 183 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.995g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.689g/mol |
| Monoisotopic Mass | 320.995g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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