| CAS Number | 1292690-62-0 |
| Catalog Number | AG01AIYE |
| Chemical Name | 3-(phenylmethanesulfinylmethyl)aniline |
| IUPAC Name | 3-(benzylsulfinylmethyl)aniline |
| InChI | InChI=1S/C14H15NOS/c15-14-8-4-7-13(9-14)11-17(16)10-12-5-2-1-3-6-12/h1-9H,10-11,15H2 |
| InChI Key | CFPYJKPMBBHLKE-UHFFFAOYSA-N |
| MDL Number | MFCD13475732 |
| Molecular Formula | C14H15NOS |
| Molecular Weight | 245.3400 |
| SMILES | NC1=CC(CS(CC2=CC=CC=C2)=O)=CC=C1 |
| Synonyms | 3-(phenylmethanesulfinylmethyl)aniline,
3-[(phenylmethane)sulfinylmethyl]aniline,
1292690-62-0,
AKOS010555942,
MCULE-1798435256,
NE23299,
EN300-79351,
Z1269638551,
|
| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.34g/mol |
| Monoisotopic Mass | 245.087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number