2-thiomorpholin-4-ylbutanoic acid

C8H15NO2S — CID 43808976

IUPAC2-thiomorpholin-4-ylbutanoic acid
SMILESCCC(C(=O)O)N1CCSCC1
InChIInChI=1S/C8H15NO2S/c1-2-7(8(10)11)9-3-5-12-6-4-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyNTOGVYSWZAOSKR-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds3

About 2-thiomorpholin-4-ylbutanoic acid

2-thiomorpholin-4-ylbutanoic acid (PubChem CID 43808976) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-thiomorpholin-4-ylbutanoic acid
PubChem CID43808976
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-thiomorpholin-4-ylbutanoic acid
SMILESCCC(C(=O)O)N1CCSCC1
InChIInChI=1S/C8H15NO2S/c1-2-7(8(10)11)9-3-5-12-6-4-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyNTOGVYSWZAOSKR-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of 2-thiomorpholin-4-ylbutanoic acid (CID 43808976) is 2-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for 2-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for 2-thiomorpholin-4-ylbutanoic acid is CCC(C(=O)O)N1CCSCC1.
What is the InChIKey of 2-thiomorpholin-4-ylbutanoic acid?
The InChIKey is NTOGVYSWZAOSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-7(8(10)11)9-3-5-12-6-4-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-thiomorpholin-4-ylbutanoic acid?
2-thiomorpholin-4-ylbutanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 43808976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).