methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate

C11H18F2O4S — CID 84813118

IUPACmethyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-8(2)6-10(9(14)17-3)4-5-18(15,16)7-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyCGPSGLFQLAFVPK-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.65
Rot. Bonds3

About methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate

methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate (PubChem CID 84813118) has the molecular formula C11H18F2O4S and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate
PubChem CID84813118
Molecular FormulaC11H18F2O4S
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Namemethyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-8(2)6-10(9(14)17-3)4-5-18(15,16)7-11(10,12)13/h8H,4-7H2,1-3H3
InChIKeyCGPSGLFQLAFVPK-UHFFFAOYSA-N
XLogP1.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate with MolForge

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Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
Methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 59378434
[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 3,3-difluoro-2,2,4-trimethyl-4-methylsulfonylpentanoate
CID 169922758
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
Methyl 4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84781145
Methyl 3-fluoro-4-methyl-1,1-dioxothiane-4-carboxylate
CID 84789665
3-Ethyl-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84789666
Methyl 4-fluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84789667

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate (CID 84813118) is methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(CC(C)C)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is CGPSGLFQLAFVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4S/c1-8(2)6-10(9(14)17-3)4-5-18(15,16)7-11(10,12)13/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate?
methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 1.65, 3 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-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84813118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).