Cas no 22119-05-7 (Butanedioic acid,2-(methylthio)-)
22119-05-7 structure
Product Name:Butanedioic acid,2-(methylthio)-
CAS No:22119-05-7
MF:C5H8O4S
MW:164.179620742798
CID:280441
PubChem ID:350687
Update Time:2025-04-19
Butanedioic acid,2-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid,2-(methylthio)-
- 2-methylsulfanylbutanedioic acid
- NSC-514779
- SCHEMBL8948260
- CHEMBL1999299
- 22119-05-7
- NCI60_004247
- NSC514779
- 2-(methylthio)succinic acid
- DTXSID40325648
-
- Inchi： 1S/C5H8O4S/c1-10-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
- InChI Key： RZBUKFQTUZLROF-UHFFFAOYSA-N
- SMILES： S(C)C(C(=O)O)CC(=O)O
Computed Properties
- Exact Mass: 164.01434
- Monoisotopic Mass: 164.014
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 145
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- Density: 1.431
- Boiling Point: 274.1°C at 760 mmHg
- Flash Point: 119.6°C
- Refractive Index: 1.545
- PSA: 74.6
- LogP: 0.27730
Butanedioic acid,2-(methylthio)- Related Literature
-
Jason Wan Lab Chip, 2020,20, 4528-4538
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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