ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate

C11H20O4S — CID 143964731

IUPACethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)C1CCOCC1
InChIInChI=1S/C11H20O4S/c1-4-15-10(12)11(2,3)16(13)9-5-7-14-8-6-9/h9H,4-8H2,1-3H3
InChIKeyOPOPWIHGDPEUIM-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate

ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate (PubChem CID 143964731) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate
PubChem CID143964731
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)C1CCOCC1
InChIInChI=1S/C11H20O4S/c1-4-15-10(12)11(2,3)16(13)9-5-7-14-8-6-9/h9H,4-8H2,1-3H3
InChIKeyOPOPWIHGDPEUIM-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate (CID 143964731) is ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate is CCOC(=O)C(C)(C)S(=O)C1CCOCC1.
What is the InChIKey of ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate?
The InChIKey is OPOPWIHGDPEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-15-10(12)11(2,3)16(13)9-5-7-14-8-6-9/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate?
ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate has a molecular weight of 248.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(oxan-4-ylsulfinyl)propanoate is sourced from PubChem (CID 143964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).