| CAS Number | 1156898-73-5 |
| Catalog Number | AG01C5N3 |
| Chemical Name | 2-(Thiophene-3-carbonyl)butanenitrile |
| IUPAC Name | 2-(thiophene-3-carbonyl)butanenitrile |
| InChI | InChI=1S/C9H9NOS/c1-2-7(5-10)9(11)8-3-4-12-6-8/h3-4,6-7H,2H2,1H3 |
| InChI Key | YGJFXIXFSCZHAI-UHFFFAOYSA-N |
| MDL Number | MFCD12115822 |
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.2389 |
| SMILES | CCC(C(C1=CSC=C1)=O)C#N |
| Synonyms | 2-(thiophene-3-carbonyl)butanenitrile,
1156898-73-5,
AKOS009860271,
|
| Complexity | 218 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.237g/mol |
| Monoisotopic Mass | 179.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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