| CAS Number | 306980-91-6 |
| Catalog Number | AG00IO07(AGN-PC-0WAQXQ) |
| Chemical Name | 2-[(4-methoxyphenyl)sulfanyl]-5-nitrobenzenecarbonitrile |
| IUPAC Name | 2-(4-methoxyphenyl)sulfanyl-5-nitrobenzonitrile |
| InChI | InChI=1S/C14H10N2O3S/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3 |
| InChI Key | HTTFLKUVSXOEFO-UHFFFAOYSA-N |
| MDL Number | MFCD00793541 |
| Molecular Formula | C14H10N2O3S |
| Molecular Weight | 286.3058 |
| SMILES | COC1=CC=C(C=C1)SC1=C(C#N)C=C(C=C1)[N+](=O)[O-] |
| Synonyms | 306980-91-6,
2-[(4-methoxyphenyl)sulfanyl]-5-nitrobenzenecarbonitrile,
2-(4-methoxyphenylthio)-5-nitrobenzonitrile,
2-[(4-methoxyphenyl)sulfanyl]-5-nitrobenzonitrile,
2-((4-METHOXYPHENYL)SULFANYL)-5-NITROBENZENECARBONITRILE,
AC1MCGPE,
KS-00001SSO,
ZINC3104527,
AKOS005080454,
MCULE-4688893726,
12K-587S,
2-(4-methoxyphenyl)sulfanyl-5-nitrobenzonitrile,
ZINC03104527,
CID2769211,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.305g/mol |
| Monoisotopic Mass | 286.041g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number