methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate

C9H14F2O4S — CID 84805321

IUPACmethyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)4-5-16(13,14)6-9(8,10)11/h3-6H2,1-2H3
InChIKeyWGXLCBLYHPPBAN-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.01
Rot. Bonds2

About methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate

methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate (PubChem CID 84805321) has the molecular formula C9H14F2O4S and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
PubChem CID84805321
Molecular FormulaC9H14F2O4S
Molecular Weight256.27 g/mol
Exact Mass256.06
IUPAC Namemethyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)4-5-16(13,14)6-9(8,10)11/h3-6H2,1-2H3
InChIKeyWGXLCBLYHPPBAN-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
CID 166570785
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
CID 166570829
Methyl 4-(trifluoromethyl)thiane-4-carboxylate
CID 83918212
1,1-Dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
CID 83919616
3-Fluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
CID 84781150
Methyl 3,3-difluoro-4-methylthiane-4-carboxylate
CID 84781202
4-Ethyl-3-fluoro-1,1-dioxothiane-4-carboxylic acid
CID 84789664
Methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84789665
Methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84789667
Methyl 4-ethyl-3,3-difluorothiane-4-carboxylate
CID 84789718
4-(Difluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 84792115
3,3-Difluoro-4-methyl-1,1-dioxothiane-4-carboxylic acid
CID 84792116

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate (CID 84805321) is methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate is CCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The InChIKey is WGXLCBLYHPPBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4S/c1-3-8(7(12)15-2)4-5-16(13,14)6-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate has a molecular weight of 256.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).