2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid

C11H20O4S — CID 22053969

IUPAC2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCCSCC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20O4S/c1-2-16-8-9(11(12)13)7-15-10-3-5-14-6-4-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeySEGFLVIMUDWJMU-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.64
Rot. Bonds7

About 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid

2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid (PubChem CID 22053969) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid
PubChem CID22053969
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCCSCC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20O4S/c1-2-16-8-9(11(12)13)7-15-10-3-5-14-6-4-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeySEGFLVIMUDWJMU-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid (CID 22053969) is 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid is CCSCC(COC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The InChIKey is SEGFLVIMUDWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-16-8-9(11(12)13)7-15-10-3-5-14-6-4-10/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid?
2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid is sourced from PubChem (CID 22053969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).