4-oxo-4-thiomorpholin-4-ylbutanoic acid

C8H13NO3S — CID 28786825

IUPAC4-oxo-4-thiomorpholin-4-ylbutanoic acid
SMILESO=C(O)CCC(=O)N1CCSCC1
InChIInChI=1S/C8H13NO3S/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12)
InChIKeyCHJHJOXAIRUPHB-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.43
Rot. Bonds3

About 4-oxo-4-thiomorpholin-4-ylbutanoic acid

4-oxo-4-thiomorpholin-4-ylbutanoic acid (PubChem CID 28786825) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-oxo-4-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-thiomorpholin-4-ylbutanoic acid
PubChem CID28786825
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-oxo-4-thiomorpholin-4-ylbutanoic acid
SMILESO=C(O)CCC(=O)N1CCSCC1
InChIInChI=1S/C8H13NO3S/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12)
InChIKeyCHJHJOXAIRUPHB-UHFFFAOYSA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of 4-oxo-4-thiomorpholin-4-ylbutanoic acid (CID 28786825) is 4-oxo-4-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-thiomorpholin-4-ylbutanoic acid is O=C(O)CCC(=O)N1CCSCC1.
What is the InChIKey of 4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The InChIKey is CHJHJOXAIRUPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12).
What are the key properties of 4-oxo-4-thiomorpholin-4-ylbutanoic acid?
4-oxo-4-thiomorpholin-4-ylbutanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 28786825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).