Cas no 944326-77-6 (4-Isobutyl-3,5-dimethylthiophene-2-carboxylic acid)
944326-77-6 structure
Product Name:4-Isobutyl-3,5-dimethylthiophene-2-carboxylic acid
CAS No:944326-77-6
MF:C11H16O2S
MW:212.308542251587
CID:2152909
Update Time:2023-08-05
4-Isobutyl-3,5-dimethylthiophene-2-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- 4-isobutyl-3,5-dimethylthiophene-2-carboxylic acid
- ISTNWBYTRLJCEN-UHFFFAOYSA-N
- 4-Isobutyl-3,5-dimethyl-thiophene-2-carboxylic acid
- 4-Isobutyl-3,5-dimethylthiophene-2-carboxylic acid
-
- Inchi： 1S/C11H16O2S/c1-6(2)5-9-7(3)10(11(12)13)14-8(9)4/h6H,5H2,1-4H3,(H,12,13)
- InChI Key： ISTNWBYTRLJCEN-UHFFFAOYSA-N
- SMILES： S1C(C(=O)O)=C(C)C(=C1C)CC(C)C
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 215
- Topological Polar Surface Area: 65.5
4-Isobutyl-3,5-dimethylthiophene-2-carboxylic acid 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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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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