Cas no 700816-98-4 (2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro-)
![2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro- structure](https://ossimg.kuujia.com/scimg/701000/700816-98-4x500.png)
700816-98-4 structure
Product Name:2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro-
CAS No:700816-98-4
MF:C19H32O2S
MW:324.521184921265
CID:547754
PubChem ID:67370046
Update Time:2025-04-19
2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro-
- 3,3-dihexyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
- 700816-98-4
- SCHEMBL2340404
- 3,3-Dihexyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
- DTXSID20737184
-
- Inchi： 1S/C19H32O2S/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-20-17-13-22-14-18(17)21-16-19/h13-14H,3-12,15-16H2,1-2H3
- InChI Key： NZMMQKZBBGHOQG-UHFFFAOYSA-N
- SMILES： S1C=C2C(=C1)OCC(CO2)(CCCCCC)CCCCCC
Computed Properties
- Exact Mass: 324.21246
- Monoisotopic Mass: 324.21230143g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 22
- Rotatable Bond Count: 10
- Complexity: 267
- 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: 7.6
- Topological Polar Surface Area: 46.7?2
Experimental Properties
- PSA: 18.46
2H-Thieno[3,4-b][1,4]dioxepin, 3,3-dihexyl-3,4-dihydro- Related Literature
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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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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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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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