2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid

C11H17NO4S — CID 66444452

IUPAC2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCOC1
InChIInChI=1S/C11H17NO4S/c13-10(14)5-9-7-17-4-2-12(9)11(15)8-1-3-16-6-8/h8-9H,1-7H2,(H,13,14)
InChIKeyUIZDULXXBJQFBG-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.44
Rot. Bonds3

About 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444452) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444452
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CCOC1
InChIInChI=1S/C11H17NO4S/c13-10(14)5-9-7-17-4-2-12(9)11(15)8-1-3-16-6-8/h8-9H,1-7H2,(H,13,14)
InChIKeyUIZDULXXBJQFBG-UHFFFAOYSA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66444452) is 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1CCOC1.
What is the InChIKey of 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is UIZDULXXBJQFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c13-10(14)5-9-7-17-4-2-12(9)11(15)8-1-3-16-6-8/h8-9H,1-7H2,(H,13,14).
What are the key properties of 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).