2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid

C12H21NO3S — CID 43437556

IUPAC2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid
SMILESCCC(CC)(CC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-12(4-2,11(15)16)9-10(14)13-5-7-17-8-6-13/h3-9H2,1-2H3,(H,15,16)
InChIKeyLUQSNOCRCFOXNQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds5

About 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid

2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid (PubChem CID 43437556) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid
PubChem CID43437556
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid
SMILESCCC(CC)(CC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-12(4-2,11(15)16)9-10(14)13-5-7-17-8-6-13/h3-9H2,1-2H3,(H,15,16)
InChIKeyLUQSNOCRCFOXNQ-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid (CID 43437556) is 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid is CCC(CC)(CC(=O)N1CCSCC1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid?
The InChIKey is LUQSNOCRCFOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-12(4-2,11(15)16)9-10(14)13-5-7-17-8-6-13/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid?
2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 43437556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).