| CAS Number | 343953-72-0 |
| Catalog Number | AG01C5OL |
| Chemical Name | 4-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}aniline |
| IUPAC Name | 4-(2-pyrrolidin-1-ylethylsulfanyl)aniline |
| InChI | InChI=1S/C12H18N2S/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2 |
| InChI Key | WYFHOHUWGHPEGV-UHFFFAOYSA-N |
| MDL Number | MFCD11635207 |
| Molecular Formula | C12H18N2S |
| Molecular Weight | 222.3497 |
| SMILES | NC1=CC=C(SCCN2CCCC2)C=C1 |
| Synonyms | 4-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}aniline,
343953-72-0,
ZINC37182436,
|
| Complexity | 173 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.119g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.35g/mol |
| Monoisotopic Mass | 222.119g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number