| CAS Number | 1495365-71-3 |
| Catalog Number | AG01C1QS |
| Chemical Name | 2-[(4-Aminophenyl)sulfanyl]-5-chlorobenzonitrile |
| IUPAC Name | 2-(4-aminophenyl)sulfanyl-5-chlorobenzonitrile |
| InChI | InChI=1S/C13H9ClN2S/c14-10-1-6-13(9(7-10)8-15)17-12-4-2-11(16)3-5-12/h1-7H,16H2 |
| InChI Key | MMIQQPMOKPAHEE-UHFFFAOYSA-N |
| MDL Number | MFCD17085685 |
| Molecular Formula | C13H9ClN2S |
| Molecular Weight | 260.7420 |
| SMILES | NC1=CC=C(SC2=C(C#N)C=C(Cl)C=C2)C=C1 |
| Synonyms | 2-[(4-aminophenyl)sulfanyl]-5-chlorobenzonitrile,
1495365-71-3,
ZINC52859199,
AKOS011781969,
SEL10688160,
2-(4-aminophenylthio)-5-chlorobenzonitrile,
EN300-248372,
Z2301438451,
|
| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.739g/mol |
| Monoisotopic Mass | 260.017g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 75.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number