[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate

C13H21F3O4S — CID 166570785

IUPAC[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H21F3O4S/c1-4-11(2,3)10(17)20-9-12(13(14,15)16)5-7-21(18,19)8-6-12/h4-9H2,1-3H3
InChIKeyZQYIEYHVHOFYDX-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.72
Rot. Bonds4

About [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate

[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate (PubChem CID 166570785) has the molecular formula C13H21F3O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
PubChem CID166570785
Molecular FormulaC13H21F3O4S
Molecular Weight330.37 g/mol
Exact Mass330.11
IUPAC Name[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H21F3O4S/c1-4-11(2,3)10(17)20-9-12(13(14,15)16)5-7-21(18,19)8-6-12/h4-9H2,1-3H3
InChIKeyZQYIEYHVHOFYDX-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
CID 87315492
4-[Methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbutyl 2,2-dimethylbutanoate
CID 89393871
[2-Methylsulfonyl-2-(trifluoromethylsulfonyl)ethyl] 2,2-dimethylbutanoate
CID 89393890
5,5-Bis(trifluoromethylsulfonyl)pentyl 2,2-dimethylbutanoate
CID 89707036
3,3-Bis(trifluoromethylsulfonyl)propyl 2,2-dimethylbutanoate
CID 89707038
(4-Ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate
CID 126575306
Fluoro 2-methyl-2-(oxan-4-ylmethylsulfonyl)propanoate
CID 144245302
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
CID 166570829
Methyl 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butanoate
CID 64246431
Methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84789665
4-(1,1-Difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
CID 84801612
4-Ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84801613

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate (CID 166570785) is [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is ZQYIEYHVHOFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4S/c1-4-11(2,3)10(17)20-9-12(13(14,15)16)5-7-21(18,19)8-6-12/h4-9H2,1-3H3.
What are the key properties of [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate?
[1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 330.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 166570785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).