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

C18H14O3S — CID 6481305

IUPAC8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1ccc(C)cc1)=CC2=O
InChIInChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)13-4-3-5-15(21-2)17(13)18(16)20/h3-10H,1-2H3
InChIKeyCSLFCJHBHSRVQC-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.06
Rot. Bonds3

About 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 6481305) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID6481305
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1ccc(C)cc1)=CC2=O
InChIInChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)13-4-3-5-15(21-2)17(13)18(16)20/h3-10H,1-2H3
InChIKeyCSLFCJHBHSRVQC-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

2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
CID 6481306
5-methoxy-2-(4-methylphenoxy)naphthalene-1,4-dione
CID 122185484
1,5-dimethoxyfluoren-9-one
CID 19594782
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
8-methoxy-2-prop-2-enoylnaphthalene-1,4-dione
CID 14377957
5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 10446994
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 6481305) is 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is COc1cccc2c1C(=O)C(Sc1ccc(C)cc1)=CC2=O.
What is the InChIKey of 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is CSLFCJHBHSRVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-11-6-8-12(9-7-11)22-16-10-14(19)13-4-3-5-15(21-2)17(13)18(16)20/h3-10H,1-2H3.
What are the key properties of 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
8-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 8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 6481305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).