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

C14H19NO2S — CID 46233264

IUPAC6-(4-butoxyphenyl)thiomorpholin-3-one
SMILESCCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyATDGSQDDAVNPIE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.77
Rot. Bonds5

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

6-(4-butoxyphenyl)thiomorpholin-3-one (PubChem CID 46233264) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)thiomorpholin-3-one.

Molecular Properties

Compound Name6-(4-butoxyphenyl)thiomorpholin-3-one
PubChem CID46233264
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name6-(4-butoxyphenyl)thiomorpholin-3-one
SMILESCCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyATDGSQDDAVNPIE-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)thiomorpholin-3-one?
The IUPAC name of 6-(4-butoxyphenyl)thiomorpholin-3-one (CID 46233264) is 6-(4-butoxyphenyl)thiomorpholin-3-one.
What is the SMILES notation for 6-(4-butoxyphenyl)thiomorpholin-3-one?
The canonical SMILES for 6-(4-butoxyphenyl)thiomorpholin-3-one is CCCCOc1ccc(C2CNC(=O)CS2)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)thiomorpholin-3-one?
The InChIKey is ATDGSQDDAVNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of 6-(4-butoxyphenyl)thiomorpholin-3-one?
6-(4-butoxyphenyl)thiomorpholin-3-one has a molecular weight of 265.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)thiomorpholin-3-one is sourced from PubChem (CID 46233264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).