Cas no 29874-08-6 (Ethanone, 1-(2,4,5-trimethyl-3-thienyl)-)
29874-08-6 structure
Product Name:Ethanone, 1-(2,4,5-trimethyl-3-thienyl)-
CAS No:29874-08-6
MF:C9H12OS
MW:168.255981445313
CID:2839833
PubChem ID:15857699
Update Time:2025-04-21
Ethanone, 1-(2,4,5-trimethyl-3-thienyl)- Chemical and Physical Properties
Names and Identifiers
-
- Ethanone, 1-(2,4,5-trimethyl-3-thienyl)-
- DTXSID20578918
- SCHEMBL12205416
- 29874-08-6
- 1-(2,4,5-Trimethylthiophen-3-yl)ethan-1-one
-
- Inchi: 1S/C9H12OS/c1-5-7(3)11-8(4)9(5)6(2)10/h1-4H3
- InChI Key: HRYFTWOJIZZSKE-UHFFFAOYSA-N
- SMILES: S1C(C)=C(C(C)=O)C(C)=C1C
Computed Properties
- Exact Mass: 168.06088618g/mol
- Monoisotopic Mass: 168.06088618g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 167
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 45.3?2
Ethanone, 1-(2,4,5-trimethyl-3-thienyl)- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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