Cas no 54829-37-7 (Cyclohexanecarbothioicacid, S-(1,1-dimethylethyl) ester)
54829-37-7 structure
Product Name:Cyclohexanecarbothioicacid, S-(1,1-dimethylethyl) ester
CAS No:54829-37-7
MF:C11H20OS
MW:200.340902328491
CID:386924
PubChem ID:327925
Update Time:2025-04-19
Cyclohexanecarbothioicacid, S-(1,1-dimethylethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexanecarbothioicacid, S-(1,1-dimethylethyl) ester
- CYCLOHEXANECARBOTHIOIC ACID S-TERT-BUTYL ESTER
- cyclohexyl-tert-butylsulfanyl-methanone
- S-tert-butyl cyclohexanecarbothioate
- AKOS015906913
- NSC304957
- NSC-304957
- A830378
- S-(tert-butyl) cyclohexanecarbothioate
- DTXSID80316590
- 54829-37-7
- FT-0654184
-
- Inchi： 1S/C11H20OS/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
- InChI Key： XAQLRTIMENGSOD-UHFFFAOYSA-N
- SMILES： S(C(C)(C)C)C(C1CCCCC1)=O
Computed Properties
- Exact Mass: 200.1236
- Monoisotopic Mass: 200.123
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 175
- 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: 3.7
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- Density: 0.995
- Boiling Point: 269.2°Cat760mmHg
- Flash Point: 103.6°C
- Refractive Index: 1.495
- PSA: 17.07
Cyclohexanecarbothioicacid, S-(1,1-dimethylethyl) ester Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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