| CAS Number | 1394040-24-4 |
| Catalog Number | AG019ZH3(AGN-PC-0WOBHY) |
| Chemical Name | 1,1-dioxo-1lambda6-benzothiophene-5-carbonitrile |
| IUPAC Name | 1,1-dioxo-1-benzothiophene-5-carbonitrile |
| InChI | InChI=1S/C9H5NO2S/c10-6-7-1-2-9-8(5-7)3-4-13(9,11)12/h1-5H |
| InChI Key | YXJNIKPFEFOXKV-UHFFFAOYSA-N |
| MDL Number | MFCD20259134 |
| Molecular Formula | C9H5NO2S |
| Molecular Weight | 191.2065 |
| SMILES | O=S1(C2=C(C=C(C=C2)C#N)C=C1)=O |
| Synonyms | 1,1-dioxo-1lambda6-benzothiophene-5-carbonitrile,
1394040-24-4,
ZINC75772025,
AKOS024066127,
MCULE-5439714559,
NE52348,
RP25094,
1,1-dioxo-1??-benzothiophene-5-carbonitrile,
1,1-dioxo-1lambda-benzothiophene-5-carbonitrile,
1,1-dioxo-1$l;{6}-benzothiophene-5-carbonitrile,
1,1-dioxo-1$l^{6}-benzothiophene-5-carbonitrile,
Z1695921498,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.204g/mol |
| Monoisotopic Mass | 191.004g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number