3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one

C21H14O3S — CID 86231779

IUPAC3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
SMILESO=c1oc(-c2cccc3ccccc23)cc(Sc2ccccc2)c1O
InChIInChI=1S/C21H14O3S/c22-20-19(25-15-9-2-1-3-10-15)13-18(24-21(20)23)17-12-6-8-14-7-4-5-11-16(14)17/h1-13,22H
InChIKeyWTSRGNRXVLYNTB-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.32
Rot. Bonds3

About 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one

3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one (PubChem CID 86231779) has the molecular formula C21H14O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one.

Molecular Properties

Compound Name3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
PubChem CID86231779
Molecular FormulaC21H14O3S
Molecular Weight346.41 g/mol
Exact Mass346.07
IUPAC Name3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
SMILESO=c1oc(-c2cccc3ccccc23)cc(Sc2ccccc2)c1O
InChIInChI=1S/C21H14O3S/c22-20-19(25-15-9-2-1-3-10-15)13-18(24-21(20)23)17-12-6-8-14-7-4-5-11-16(14)17/h1-13,22H
InChIKeyWTSRGNRXVLYNTB-UHFFFAOYSA-N
XLogP5.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-naphthalen-1-ylisochromen-1-one
CID 46868593
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
2-phenylsulfanylnaphthalene-1,4-diol
CID 15508792
5-naphthalen-1-ylfuran-2-carboxylic acid
CID 43332928
1-naphthalen-1-yl-3-phenylnaphthalen-2-ol
CID 11982733
3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
CID 102166780
3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one
CID 14995738
3-naphthalen-1-ylsulfanylphenol
CID 126704011
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
1-phenylsulfanylphenanthrene
CID 172559592
ethane;4-methyl-2-phenylsulfanylnaphthalen-1-ol
CID 144779161

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one?
The IUPAC name of 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one (CID 86231779) is 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one.
What is the SMILES notation for 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one?
The canonical SMILES for 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one is O=c1oc(-c2cccc3ccccc23)cc(Sc2ccccc2)c1O.
What is the InChIKey of 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one?
The InChIKey is WTSRGNRXVLYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3S/c22-20-19(25-15-9-2-1-3-10-15)13-18(24-21(20)23)17-12-6-8-14-7-4-5-11-16(14)17/h1-13,22H.
What are the key properties of 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one?
3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one has a molecular weight of 346.41 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one is sourced from PubChem (CID 86231779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).