| CAS Number | 158387-04-3 |
| Catalog Number | AG019UV9(AGN-PC-0Q7GP8) |
| Chemical Name | 3-(3-Methylthiophen-2-yl)-3-oxopropanenitrile |
| IUPAC Name | 3-(3-methylthiophen-2-yl)-3-oxopropanenitrile |
| InChI | InChI=1S/C8H7NOS/c1-6-3-5-11-8(6)7(10)2-4-9/h3,5H,2H2,1H3 |
| InChI Key | ADWQCCUVFYGEJW-UHFFFAOYSA-N |
| MDL Number | MFCD09932016 |
| Molecular Formula | C8H7NOS |
| Molecular Weight | 165.2123 |
| SMILES | CC1=C(C(CC#N)=O)SC=C1 |
| Synonyms | 3-(3-methylthiophen-2-yl)-3-oxopropanenitrile,
158387-04-3,
AC1Q2GHK,
CTK7C9408,
ZINC19433824,
AKOS000175643,
MCULE-9402501039,
NE22733,
EN300-42947,
AB00999709-01,
Z444349914,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 165.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 165.21g/mol |
| Monoisotopic Mass | 165.025g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 69.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number