methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate

C7H10F2O4S — CID 101250128

IUPACmethyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)SCCOC(C)=O
InChIInChI=1S/C7H10F2O4S/c1-5(10)13-3-4-14-7(8,9)6(11)12-2/h3-4H2,1-2H3
InChIKeyCEULNPGKMYKNHS-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.05
Rot. Bonds5

About methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate

methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate (PubChem CID 101250128) has the molecular formula C7H10F2O4S and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate
PubChem CID101250128
Molecular FormulaC7H10F2O4S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Namemethyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)SCCOC(C)=O
InChIInChI=1S/C7H10F2O4S/c1-5(10)13-3-4-14-7(8,9)6(11)12-2/h3-4H2,1-2H3
InChIKeyCEULNPGKMYKNHS-UHFFFAOYSA-N
XLogP1.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2'-Thiodiethanol diacetate
CID 20270
Diethyl 2,2'-thiodiacetate
CID 70216
Ethyl 2,2-difluoro-2-(methylsulfanyl)acetate
CID 11332710
Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Ethyl (ethylsulfanyl)(fluoro)acetate
CID 13594875
Trifluoromethylsulfanyl-acetic acid ethyl ester
CID 11298400
Ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
CID 10536665
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
Ethyl 2-(ethylthio)acetate
CID 350365
2-[2-(2,2,2-Trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
CID 14574862
Ethyl 2-(difluoromethylsulfanyl)acetate
CID 2109196

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate (CID 101250128) is methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate is COC(=O)C(F)(F)SCCOC(C)=O.
What is the InChIKey of methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate?
The InChIKey is CEULNPGKMYKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4S/c1-5(10)13-3-4-14-7(8,9)6(11)12-2/h3-4H2,1-2H3.
What are the key properties of methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate?
methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate has a molecular weight of 228.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate is sourced from PubChem (CID 101250128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).