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

C8H13FO4S — CID 84789667

IUPACmethyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H13FO4S/c1-8(7(10)13-2)5-14(11,12)4-3-6(8)9/h6H,3-5H2,1-2H3
InChIKeyHAFSIWWTPJYVEW-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.32
Rot. Bonds1

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

methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate (PubChem CID 84789667) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
PubChem CID84789667
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Namemethyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C)CS(=O)(=O)CCC1F
InChIInChI=1S/C8H13FO4S/c1-8(7(10)13-2)5-14(11,12)4-3-6(8)9/h6H,3-5H2,1-2H3
InChIKeyHAFSIWWTPJYVEW-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

Analyze methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
Methyl 3,3-difluoro-2,2,4-trimethyl-4-methylsulfonylpentanoate
CID 169922758
Methyl 4-fluoro-3-methylthiane-3-carboxylate
CID 84772423
Methyl 4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84781145
3-(Fluoromethyl)-1,1-dioxothiane-3-carboxylic acid
CID 84781149
4-Fluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84781151
Methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84789665
3-Ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84789666
4,4-Difluoro-3-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84792117
Methyl 3,3-difluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84801614
Methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84801616
Methyl 4-ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84805321

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate (CID 84789667) is methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate is COC(=O)C1(C)CS(=O)(=O)CCC1F.
What is the InChIKey of methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
The InChIKey is HAFSIWWTPJYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-8(7(10)13-2)5-14(11,12)4-3-6(8)9/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate?
methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-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 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 84789667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).