Cas no 94158-31-3 (1H-Benzimidazole-1,3(2H)-dicarboxylicacid, 2-thioxo-, 1,3-bis(1-methylethyl) ester)
94158-31-3 structure
Product Name:1H-Benzimidazole-1,3(2H)-dicarboxylicacid, 2-thioxo-, 1,3-bis(1-methylethyl) ester
CAS No:94158-31-3
MF:C15H18N2O4S
MW:322.379422664642
CID:803784
PubChem ID:3023807
Update Time:2025-04-19
1H-Benzimidazole-1,3(2H)-dicarboxylicacid, 2-thioxo-, 1,3-bis(1-methylethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Benzimidazole-1,3(2H)-dicarboxylicacid, 2-thioxo-, 1,3-bis(1-methylethyl) ester
- bisisopropyl 2-thioxo-1H-benzimidazole-1,3(2H)-dicarboxylate
- dipropan-2-yl 2-sulfanylidenebenzimidazole-1,3-dicarboxylate
- UNII-A93UD3BRB9
- DTXSID60240829
- NS00040173
- EINECS 303-102-6
- A93UD3BRB9
- 1,3-BIS(1-METHYLETHYL) 2-THIOXO-1H-BENZIMIDAZOLE-1,3(2H)-DICARBOXYLATE
- 1H-BENZIMIDAZOLE-1,3(2H)-DICARBOXYLIC ACID, 2-THIOXO-, 1,3-BIS(1-METHYLETHYL) ESTER
- 94158-31-3
-
- Inchi： 1S/C15H18N2O4S/c1-9(2)20-14(18)16-11-7-5-6-8-12(11)17(13(16)22)15(19)21-10(3)4/h5-10H,1-4H3
- InChI Key： AZJYAGGEGMHNBK-UHFFFAOYSA-N
- SMILES： S=C1N(C(=O)OC(C)C)C2C=CC=CC=2N1C(=O)OC(C)C
Computed Properties
- Exact Mass: 322.098728
- Monoisotopic Mass: 322.098728
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 4
- Complexity: 427
- 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
- Topological Polar Surface Area: 91.2
- XLogP3: 3.5
Experimental Properties
- Density: 1.32
- Boiling Point: 406.8°Cat760mmHg
- Flash Point: 199.8°C
- Refractive Index: 1.612
1H-Benzimidazole-1,3(2H)-dicarboxylicacid, 2-thioxo-, 1,3-bis(1-methylethyl) ester Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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