ethyl 2,2-difluoro-3-methylsulfinylpropanoate

C6H10F2O3S — CID 165462653

IUPACethyl 2,2-difluoro-3-methylsulfinylpropanoate
SMILESCCOC(=O)C(F)(F)CS(C)=O
InChIInChI=1S/C6H10F2O3S/c1-3-11-5(9)6(7,8)4-12(2)10/h3-4H2,1-2H3
InChIKeyCDDZXTQHDYWNAT-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.56
Rot. Bonds4

About ethyl 2,2-difluoro-3-methylsulfinylpropanoate

ethyl 2,2-difluoro-3-methylsulfinylpropanoate (PubChem CID 165462653) has the molecular formula C6H10F2O3S and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-methylsulfinylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-methylsulfinylpropanoate
PubChem CID165462653
Molecular FormulaC6H10F2O3S
Molecular Weight200.21 g/mol
Exact Mass200.03
IUPAC Nameethyl 2,2-difluoro-3-methylsulfinylpropanoate
SMILESCCOC(=O)C(F)(F)CS(C)=O
InChIInChI=1S/C6H10F2O3S/c1-3-11-5(9)6(7,8)4-12(2)10/h3-4H2,1-2H3
InChIKeyCDDZXTQHDYWNAT-UHFFFAOYSA-N
XLogP0.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
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ethyl 2-fluoro-2-methylpentanoate
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ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
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sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
CID 163366112
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
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ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-methylsulfinylpropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-methylsulfinylpropanoate (CID 165462653) is ethyl 2,2-difluoro-3-methylsulfinylpropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-methylsulfinylpropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-methylsulfinylpropanoate is CCOC(=O)C(F)(F)CS(C)=O.
What is the InChIKey of ethyl 2,2-difluoro-3-methylsulfinylpropanoate?
The InChIKey is CDDZXTQHDYWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O3S/c1-3-11-5(9)6(7,8)4-12(2)10/h3-4H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-methylsulfinylpropanoate?
ethyl 2,2-difluoro-3-methylsulfinylpropanoate has a molecular weight of 200.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-methylsulfinylpropanoate is sourced from PubChem (CID 165462653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).