2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one

C18H23NO2S — CID 10519555

IUPAC2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1CCCC(=O)N1CCSCC1
InChIInChI=1S/C18H23NO2S/c20-17(19-10-12-22-13-11-19)7-3-5-15-9-8-14-4-1-2-6-16(14)18(15)21/h1-2,4,6,15H,3,5,7-13H2
InChIKeyIVMBVVWZWIOPDT-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.18
Rot. Bonds4

About 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one

2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10519555) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10519555
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1CCCC(=O)N1CCSCC1
InChIInChI=1S/C18H23NO2S/c20-17(19-10-12-22-13-11-19)7-3-5-15-9-8-14-4-1-2-6-16(14)18(15)21/h1-2,4,6,15H,3,5,7-13H2
InChIKeyIVMBVVWZWIOPDT-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one (CID 10519555) is 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1CCCC(=O)N1CCSCC1.
What is the InChIKey of 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IVMBVVWZWIOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c20-17(19-10-12-22-13-11-19)7-3-5-15-9-8-14-4-1-2-6-16(14)18(15)21/h1-2,4,6,15H,3,5,7-13H2.
What are the key properties of 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 317.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-thiomorpholin-4-ylbutyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10519555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).