| CAS Number | 799764-02-6 |
| Catalog Number | AG01AJH0(AGN-PC-0NHVHB) |
| Chemical Name | 4-[(2-bromophenyl)sulfanyl]butan-1-amine |
| IUPAC Name | 4-(2-bromophenyl)sulfanylbutan-1-amine |
| InChI | InChI=1S/C10H14BrNS/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,7-8,12H2 |
| InChI Key | RMEASPJCKBNAKY-UHFFFAOYSA-N |
| MDL Number | MFCD12192170 |
| Molecular Formula | C10H14BrNS |
| Molecular Weight | 260.1939 |
| SMILES | NCCCCSC1=C(Br)C=CC=C1 |
| Synonyms | 1-[(4-aminobutyl)sulfanyl]-2-bromobenzene,
799764-02-6,
ZINC35722106,
MCULE-1505708608,
NE15470,
4-[(2-Bromophenyl)thio]butane-1-amine,
4-[(2-bromophenyl)sulfanyl]butan-1-amine,
EN300-80735,
|
| Complexity | 132 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.003g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.193g/mol |
| Monoisotopic Mass | 259.003g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 51.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number