Cas no 53894-49-8 (1H-1-Benzothiophene-1,3(2H)-dione)
53894-49-8 structure
Product Name:1H-1-Benzothiophene-1,3(2H)-dione
CAS No:53894-49-8
MF:C8H6O2S
MW:166.197041034698
CID:2830991
PubChem ID:13261026
Update Time:2025-04-21
1H-1-Benzothiophene-1,3(2H)-dione Chemical and Physical Properties
Names and Identifiers
-
- DTXSID70532762
- 53894-49-8
- SCHEMBL181833
- 1H-1-Benzothiophene-1,3(2H)-dione
- DTXCID00483551
-
- Inchi： 1S/C8H6O2S/c9-7-5-11(10)8-4-2-1-3-6(7)8/h1-4H,5H2
- InChI Key： LFOCNSKWRFQKPQ-UHFFFAOYSA-N
- SMILES： S1(CC(C2C=CC=CC1=2)=O)=O
Computed Properties
- Exact Mass: 166.00885060Da
- Monoisotopic Mass: 166.00885060Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 212
- 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: 0.7
- Topological Polar Surface Area: 53.4?2
1H-1-Benzothiophene-1,3(2H)-dione Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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