Cas no 50530-49-9 (Propanedioic acid, 2-thienyl-)
Propanedioic acid, 2-thienyl- structure
Product Name:Propanedioic acid, 2-thienyl-
CAS No:50530-49-9
MF:C7H6O4S
MW:186.185141086578
CID:364711
PubChem ID:15607089
Update Time:2025-04-19
Propanedioic acid, 2-thienyl- Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid, 2-thienyl-
- 2-thiophen-2-ylpropanedioic acid
- OIJPSMYQMUNKSB-UHFFFAOYSA-N
- (Thiophen-2-yl)propanedioic acid
- DTXSID70575659
- 50530-49-9
- SCHEMBL2305731
- thien-2-ylmalonic acid
- 2-(2-thienyl)-malonic acid
-
- Inchi： 1S/C7H6O4S/c8-6(9)5(7(10)11)4-2-1-3-12-4/h1-3,5H,(H,8,9)(H,10,11)
- InChI Key： OIJPSMYQMUNKSB-UHFFFAOYSA-N
- SMILES： S1C=CC=C1C(C(=O)O)C(=O)O
Computed Properties
- Exact Mass: 185.99868
- Monoisotopic Mass: 185.99867984g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 190
- 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: 0.8
- Topological Polar Surface Area: 103?2
Experimental Properties
- PSA: 74.6
Propanedioic acid, 2-thienyl- Related Literature
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
-
Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
-
Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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