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

C8H13FO4S — CID 84789665

IUPACmethyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C)CCS(=O)(=O)CC1F
InChIInChI=1S/C8H13FO4S/c1-8(7(10)13-2)3-4-14(11,12)5-6(8)9/h6H,3-5H2,1-2H3
InChIKeyIBLPJYBROHNIQM-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.32
Rot. Bonds1

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

methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate (PubChem CID 84789665) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
PubChem CID84789665
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Namemethyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C)CCS(=O)(=O)CC1F
InChIInChI=1S/C8H13FO4S/c1-8(7(10)13-2)3-4-14(11,12)5-6(8)9/h6H,3-5H2,1-2H3
InChIKeyIBLPJYBROHNIQM-UHFFFAOYSA-N
XLogP0.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate (CID 84789665) is methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate is COC(=O)C1(C)CCS(=O)(=O)CC1F.
What is the InChIKey of methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
The InChIKey is IBLPJYBROHNIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-8(7(10)13-2)3-4-14(11,12)5-6(8)9/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate?
methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate has a molecular weight of 224.25 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84789665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).