| CAS Number | 90133-35-0 |
| Catalog Number | AG01A64U(AGN-PC-00L9RX) |
| Chemical Name | 4-methyl-2-(phenylsulfanyl)benzonitrile |
| IUPAC Name | 4-methyl-2-phenylsulfanylbenzonitrile |
| InChI | InChI=1S/C14H11NS/c1-11-7-8-12(10-15)14(9-11)16-13-5-3-2-4-6-13/h2-9H,1H3 |
| InChI Key | ISPCPKAHVMDZMO-UHFFFAOYSA-N |
| MDL Number | MFCD16731896 |
| Molecular Formula | C14H11NS |
| Molecular Weight | 225.3088 |
| SMILES | CC1=CC(SC2=CC=CC=C2)=C(C#N)C=C1 |
| Synonyms | 4-methyl-2-(phenylsulfanyl)benzonitrile,
90133-35-0,
ZINC51598535,
AKOS011586568,
MCULE-3776126938,
NE28343,
BC4375942,
EN300-131476,
Z1649677745,
4-methyl-2-(phenylthio)benzonitrile,
|
| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.309g/mol |
| Monoisotopic Mass | 225.061g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 49.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number