Cas no 52779-57-4 (Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester)
![Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester structure](https://ossimg.kuujia.com/scimg/53000/52779-57-4x500.png)
52779-57-4 structure
Product Name:Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester
CAS No:52779-57-4
MF:C19H20O5S
MW:360.424104690552
CID:368487
PubChem ID:104320
Update Time:2025-04-19
Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester
- diethyl 2-methyl-2-[4-(thiophene-2-carbonyl)phenyl]propanedioate
- diethyl methyl[4-(2-thienylcarbonyl)phenyl]malonate
- Diethyl methyl(4-(2-thienylcarbonyl)phenyl)malonate
- diethyl methyl[4-(thiophen-2-ylcarbonyl)phenyl]propanedioate
- DTXSID70200757
- SCHEMBL11708745
- Propanedioic acid, methyl[4-(2-thienylcarbonyl)phenyl]-, diethyl ester
- NS00032582
- 52779-57-4
- 3X6KWJ55R6
- diethyl 2-methyl-2-[p-(2-thenoyl)phenyl]malonate
- 1,3-Diethyl 2-methyl-2-[4-(2-thienylcarbonyl)phenyl]propanedioate
- EINECS 258-169-3
- Propanedioic acid, 2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester
- RSUSQCKVKWHQFM-UHFFFAOYSA-N
-
- Inchi： 1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3
- InChI Key： RSUSQCKVKWHQFM-UHFFFAOYSA-N
- SMILES： S1C=CC=C1C(C1C=CC(=CC=1)C(C(=O)OCC)(C(=O)OCC)C)=O
Computed Properties
- Exact Mass: 360.1032
- Monoisotopic Mass: 360.10314491g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 25
- Rotatable Bond Count: 9
- Complexity: 478
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 4.3
- Topological Polar Surface Area: 97.9?2
Experimental Properties
- PSA: 69.67
Propanedioic acid,2-methyl-2-[4-(2-thienylcarbonyl)phenyl]-, 1,3-diethyl ester Related Literature
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
-
Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
-
Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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