5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

C18H14O3S — CID 6481298

IUPAC5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C=C(Sc1ccc(C)cc1)C2=O
InChIInChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)17-13(18(16)20)4-3-5-15(17)21-2/h3-10H,1-2H3
InChIKeyZLCKXOVFRGPPJM-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.06
Rot. Bonds3

About 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 6481298) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID6481298
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C=C(Sc1ccc(C)cc1)C2=O
InChIInChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)17-13(18(16)20)4-3-5-15(17)21-2/h3-10H,1-2H3
InChIKeyZLCKXOVFRGPPJM-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-methylnaphthalene-1,4-dione
CID 185478
1-Methoxy-9,10-anthracenedione
CID 6707
1,4-Naphthalenedione, 5-(phenylmethoxy)-
CID 5314033
9,10-Anthracenedione, 1,5-dimethoxy-
CID 22952
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
2-Methoxythioxanthone
CID 617984
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
1,4-Naphthalenedione, 5-methoxy-
CID 123220
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2-(2-Hydroxyethylsulfanyl)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
CID 44428742

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 6481298) is 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is COc1cccc2c1C(=O)C=C(Sc1ccc(C)cc1)C2=O.
What is the InChIKey of 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is ZLCKXOVFRGPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)17-13(18(16)20)4-3-5-15(17)21-2/h3-10H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 310.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 6481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).