| CAS Number | 1019385-55-7 |
| Catalog Number | AG01C5LH(AGN-PC-0WCMO3) |
| Chemical Name | 3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile |
| IUPAC Name | 3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile |
| InChI | InChI=1S/C11H11NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h7H,1-5H2 |
| InChI Key | ZGCZNMNJWCFVBP-UHFFFAOYSA-N |
| MDL Number | MFCD11130328 |
| Molecular Formula | C11H11NOS |
| Molecular Weight | 205.2761 |
| SMILES | O=C(C1SC2=C(CCCC2)C=1)CC#N |
| Synonyms | 3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile,
1019385-55-7,
FCH036261,
MFCD11130328,
ZINC19835273,
AKOS000208783,
AS-9048,
BBV-101934,
EN300-264081,
Z2467523292,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.275g/mol |
| Monoisotopic Mass | 205.056g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 69.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
Lot Number