Cas no 36468-98-1 (1,2-Benzenedicarboxylic acid, 4-(methylthio)-)
36468-98-1 structure
Product Name:1,2-Benzenedicarboxylic acid, 4-(methylthio)-
CAS No:36468-98-1
MF:C9H8O4S
MW:212.222421646118
CID:1473829
PubChem ID:12677614
Update Time:2025-04-20
1,2-Benzenedicarboxylic acid, 4-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenedicarboxylic acid, 4-(methylthio)-
- 4-methylsulfanylphthalic acid
- DTXSID70506569
- 4-(Methylsulfanyl)benzene-1,2-dicarboxylic acid
- 36468-98-1
- SCHEMBL11723811
-
- Inchi： 1S/C9H8O4S/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
- InChI Key： YESACMWNIREILC-UHFFFAOYSA-N
- SMILES： S(C)C1C=CC(C(=O)O)=C(C(=O)O)C=1
Computed Properties
- Exact Mass: 212.01434
- Monoisotopic Mass: 212.01432991g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 241
- 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: 1.5
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- PSA: 74.6
1,2-Benzenedicarboxylic acid, 4-(methylthio)- Related Literature
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
36468-98-1 (1,2-Benzenedicarboxylic acid, 4-(methylthio)-) Related Products
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- 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
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