2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate

C11H18O4S — CID 14958437

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4S/c1-5-9(12)14-6-7-16-8-10(13)15-11(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyFJCNKRNCFYBTPA-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate (PubChem CID 14958437) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate
PubChem CID14958437
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4S/c1-5-9(12)14-6-7-16-8-10(13)15-11(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyFJCNKRNCFYBTPA-UHFFFAOYSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate (CID 14958437) is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSCC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate?
The InChIKey is FJCNKRNCFYBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-9(12)14-6-7-16-8-10(13)15-11(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate?
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate has a molecular weight of 246.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 14958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).