| CAS Number | 306980-70-1 |
| Catalog Number | AG00I5RO(AGN-PC-0WOHVI) |
| Chemical Name | 5-Amino-2-(methylsulfanyl)benzonitrile |
| IUPAC Name | 5-amino-2-methylsulfanylbenzonitrile |
| InChI | InChI=1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3 |
| InChI Key | MISXQBNGUWSXCT-UHFFFAOYSA-N |
| MDL Number | MFCD01315282 |
| Molecular Formula | C8H8N2S |
| Molecular Weight | 164.2275 |
| SMILES | CSC1=C(C#N)C=C(N)C=C1 |
| Synonyms | 5-Amino-2-(methylsulfanyl)benzonitrile,
306980-70-1,
5-amino-2-(methylsulfanyl)benzenecarbonitrile,
5-amino-2-methylsulfanylbenzonitrile,
AC1MCGNW,
SCHEMBL18346209,
ZINC2243938,
MFCD01315282,
AKOS010551005,
MCULE-7352295503,
KS-0000311X,
12K-558S,
K-7352,
ZINC02243938,
CID2769184,
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| Complexity | 172 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 164.226g/mol |
| Monoisotopic Mass | 164.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 75.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number