Cas no 78762-56-8 (1,3-DITHIANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER)
78762-56-8 structure
Product Name:1,3-DITHIANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
CAS No:78762-56-8
MF:C9H16O2S2
MW:220.352140426636
CID:3189981
PubChem ID:86007917
Update Time:2025-04-21
1,3-DITHIANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER Chemical and Physical Properties
Names and Identifiers
-
- 1,3-DITHIANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
- SCHEMBL12192736
- AT40243
- tert-butyl 1,3-dithiane-2-carboxylate
- 78762-56-8
- tert-butyl[1,3]dithiane-2-carboxylate
- XFOSSWURHBTEDR-UHFFFAOYSA-N
- tert-butyl [1,3]dithiane-2-carboxylate
-
- Inchi： 1S/C9H16O2S2/c1-9(2,3)11-7(10)8-12-5-4-6-13-8/h8H,4-6H2,1-3H3
- InChI Key： XFOSSWURHBTEDR-UHFFFAOYSA-N
- SMILES： S1CCCSC1C(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 220.05917210Da
- Monoisotopic Mass: 220.05917210Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 181
- 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: 2.7
- Topological Polar Surface Area: 76.9?2
1,3-DITHIANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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