Cas no 210115-22-3 (2-Thiophenecarboxylic acid, 5-(3-oxopropyl)-, 1,1-dimethylethyl ester)
210115-22-3 structure
Product Name:2-Thiophenecarboxylic acid, 5-(3-oxopropyl)-, 1,1-dimethylethyl ester
CAS No:210115-22-3
MF:C12H16O3S
MW:240.318642616272
CID:1397501
PubChem ID:54099193
Update Time:2025-04-20
2-Thiophenecarboxylic acid, 5-(3-oxopropyl)-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, 5-(3-oxopropyl)-, 1,1-dimethylethyl ester
- 5-(3-Oxo-propyl)-thiophene-2-carboxylic Acid Tert-butyl Ester
- MZIRIMASBFRWLS-UHFFFAOYSA-N
- SCHEMBL5048129
- DB-219128
- 210115-22-3
-
- Inchi： 1S/C12H16O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h6-8H,4-5H2,1-3H3
- InChI Key： MZIRIMASBFRWLS-UHFFFAOYSA-N
- SMILES： S1C(=CC=C1CCC=O)C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 240.08208
- Monoisotopic Mass: 240.082
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 258
- 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
- Topological Polar Surface Area: 71.6A^2
- XLogP3: 2.5
Experimental Properties
- PSA: 43.37
2-Thiophenecarboxylic acid, 5-(3-oxopropyl)-, 1,1-dimethylethyl ester Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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