6-(4-propoxyphenyl)thiomorpholin-3-one

C13H17NO2S — CID 46233199

IUPAC6-(4-propoxyphenyl)thiomorpholin-3-one
SMILESCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIInChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)12-8-14-13(15)9-17-12/h3-6,12H,2,7-9H2,1H3,(H,14,15)
InChIKeyWOEGUBDEEHNIKD-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.38
Rot. Bonds4

About 6-(4-propoxyphenyl)thiomorpholin-3-one

6-(4-propoxyphenyl)thiomorpholin-3-one (PubChem CID 46233199) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-(4-propoxyphenyl)thiomorpholin-3-one.

Molecular Properties

Compound Name6-(4-propoxyphenyl)thiomorpholin-3-one
PubChem CID46233199
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-(4-propoxyphenyl)thiomorpholin-3-one
SMILESCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIInChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)12-8-14-13(15)9-17-12/h3-6,12H,2,7-9H2,1H3,(H,14,15)
InChIKeyWOEGUBDEEHNIKD-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-propoxyphenyl)thiomorpholin-3-one?
The IUPAC name of 6-(4-propoxyphenyl)thiomorpholin-3-one (CID 46233199) is 6-(4-propoxyphenyl)thiomorpholin-3-one.
What is the SMILES notation for 6-(4-propoxyphenyl)thiomorpholin-3-one?
The canonical SMILES for 6-(4-propoxyphenyl)thiomorpholin-3-one is CCCOc1ccc(C2CNC(=O)CS2)cc1.
What is the InChIKey of 6-(4-propoxyphenyl)thiomorpholin-3-one?
The InChIKey is WOEGUBDEEHNIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)12-8-14-13(15)9-17-12/h3-6,12H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 6-(4-propoxyphenyl)thiomorpholin-3-one?
6-(4-propoxyphenyl)thiomorpholin-3-one has a molecular weight of 251.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propoxyphenyl)thiomorpholin-3-one is sourced from PubChem (CID 46233199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).