2-thiomorpholin-4-ylpropanoic acid

C7H13NO2S — CID 43095060

IUPAC2-thiomorpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)N1CCSCC1
InChIInChI=1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyBSIGZMZFMCERQC-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.51
Rot. Bonds2

About 2-thiomorpholin-4-ylpropanoic acid

2-thiomorpholin-4-ylpropanoic acid (PubChem CID 43095060) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-thiomorpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-thiomorpholin-4-ylpropanoic acid
PubChem CID43095060
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-thiomorpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)N1CCSCC1
InChIInChI=1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyBSIGZMZFMCERQC-UHFFFAOYSA-N
XLogP0.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-ylpropanoic acid?
The IUPAC name of 2-thiomorpholin-4-ylpropanoic acid (CID 43095060) is 2-thiomorpholin-4-ylpropanoic acid.
What is the SMILES notation for 2-thiomorpholin-4-ylpropanoic acid?
The canonical SMILES for 2-thiomorpholin-4-ylpropanoic acid is CC(C(=O)O)N1CCSCC1.
What is the InChIKey of 2-thiomorpholin-4-ylpropanoic acid?
The InChIKey is BSIGZMZFMCERQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-thiomorpholin-4-ylpropanoic acid?
2-thiomorpholin-4-ylpropanoic acid has a molecular weight of 175.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-ylpropanoic acid is sourced from PubChem (CID 43095060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).