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

C8H12F2O4S — CID 84801614

IUPACmethyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-7(6(11)14-2)3-4-15(12,13)5-8(7,9)10/h3-5H2,1-2H3
InChIKeyQPJPKYOCRIWKOU-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.62
Rot. Bonds1

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

methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate (PubChem CID 84801614) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate
PubChem CID84801614
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namemethyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C8H12F2O4S/c1-7(6(11)14-2)3-4-15(12,13)5-8(7,9)10/h3-5H2,1-2H3
InChIKeyQPJPKYOCRIWKOU-UHFFFAOYSA-N
XLogP0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.62
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 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate (CID 84801614) is methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate is COC(=O)C1(C)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The InChIKey is QPJPKYOCRIWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-7(6(11)14-2)3-4-15(12,13)5-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84801614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).