Cas no 56291-35-1 (2-Thiophenecarboxylic acid, tetrahydro-5-methyl-3-oxo-, ethyl ester)
56291-35-1 structure
Product Name:2-Thiophenecarboxylic acid, tetrahydro-5-methyl-3-oxo-, ethyl ester
CAS No:56291-35-1
MF:C8H12O3S
MW:188.244081497192
CID:349290
PubChem ID:12716255
Update Time:2025-04-19
2-Thiophenecarboxylic acid, tetrahydro-5-methyl-3-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, tetrahydro-5-methyl-3-oxo-, ethyl ester
- ethyl 5-methyl-3-oxothiolane-2-carboxylate
- Ethyl 2,5-anhydro-4,6-dideoxy-2-thiohex-3-ulosonate
- DTXSID20507829
- SCHEMBL11790471
- ethyl 5-methyl-3-oxo-tetrahydrothiophene-2-carboxylate
- 56291-35-1
- VPHHCVUUKHWFPW-UHFFFAOYSA-N
-
- Inchi： 1S/C8H12O3S/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3
- InChI Key： VPHHCVUUKHWFPW-UHFFFAOYSA-N
- SMILES： S1C(C(=O)OCC)C(CC1C)=O
Computed Properties
- Exact Mass: 188.05076
- Monoisotopic Mass: 188.05071541g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 203
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 68.7?2
Experimental Properties
- PSA: 43.37
2-Thiophenecarboxylic acid, tetrahydro-5-methyl-3-oxo-, ethyl ester Related Literature
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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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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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