[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate

C11H16F2O5S — CID 88551950

IUPAC[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCC(F)(F)S)C(=O)OCC
InChIInChI=1S/C11H16F2O5S/c1-5-16-9(15)10(4,17-6-11(12,13)19)18-8(14)7(2)3/h19H,2,5-6H2,1,3-4H3
InChIKeyATCUAGHXUOZPJB-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.92
Rot. Bonds7

About [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate

[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 88551950) has the molecular formula C11H16F2O5S and a molecular weight of 298.31 g/mol. Its IUPAC name is [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID88551950
Molecular FormulaC11H16F2O5S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCC(F)(F)S)C(=O)OCC
InChIInChI=1S/C11H16F2O5S/c1-5-16-9(15)10(4,17-6-11(12,13)19)18-8(14)7(2)3/h19H,2,5-6H2,1,3-4H3
InChIKeyATCUAGHXUOZPJB-UHFFFAOYSA-N
XLogP1.92
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate
CID 88551849
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
ethyl 2-methylprop-2-enoate
CID 130475774
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate
CID 162545268
2-(2-ethoxycarbonyloxypropan-2-yloxy)propan-2-yl 2-methylprop-2-enoate
CID 174325066
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 88551950) is [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(OCC(F)(F)S)C(=O)OCC.
What is the InChIKey of [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ATCUAGHXUOZPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5S/c1-5-16-9(15)10(4,17-6-11(12,13)19)18-8(14)7(2)3/h19H,2,5-6H2,1,3-4H3.
What are the key properties of [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 298.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88551950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).