5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one

C14H16O5S — CID 65454441

IUPAC5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OC3CS(=O)(=O)CC3O)cccc21
InChIInChI=1S/C14H16O5S/c15-11-5-1-4-10-9(11)3-2-6-13(10)19-14-8-20(17,18)7-12(14)16/h2-3,6,12,14,16H,1,4-5,7-8H2
InChIKeyRFWAEROEFZNGGO-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.74
Rot. Bonds2

About 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one

5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 65454441) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID65454441
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OC3CS(=O)(=O)CC3O)cccc21
InChIInChI=1S/C14H16O5S/c15-11-5-1-4-10-9(11)3-2-6-13(10)19-14-8-20(17,18)7-12(14)16/h2-3,6,12,14,16H,1,4-5,7-8H2
InChIKeyRFWAEROEFZNGGO-UHFFFAOYSA-N
XLogP0.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one (CID 65454441) is 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c(OC3CS(=O)(=O)CC3O)cccc21.
What is the InChIKey of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RFWAEROEFZNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-11-5-1-4-10-9(11)3-2-6-13(10)19-14-8-20(17,18)7-12(14)16/h2-3,6,12,14,16H,1,4-5,7-8H2.
What are the key properties of 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one?
5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 296.34 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 65454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).