2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

C24H18O3S — CID 54752788

IUPAC2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O3S/c1-15-7-11-17(12-8-15)27-23-21(25)19-5-3-4-6-20(19)22(26)24(23)28-18-13-9-16(2)10-14-18/h3-14H,1-2H3
InChIKeyBBXNOXLSDZESTI-UHFFFAOYSA-N
MW386.47 g/mol
LogP5.77
Rot. Bonds4

About 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 54752788) has the molecular formula C24H18O3S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID54752788
Molecular FormulaC24H18O3S
Molecular Weight386.47 g/mol
Exact Mass386.10
IUPAC Name2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18O3S/c1-15-7-11-17(12-8-15)27-23-21(25)19-5-3-4-6-20(19)22(26)24(23)28-18-13-9-16(2)10-14-18/h3-14H,1-2H3
InChIKeyBBXNOXLSDZESTI-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione (CID 54752788) is 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is Cc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is BBXNOXLSDZESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S/c1-15-7-11-17(12-8-15)27-23-21(25)19-5-3-4-6-20(19)22(26)24(23)28-18-13-9-16(2)10-14-18/h3-14H,1-2H3.
What are the key properties of 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione?
2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 386.47 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 54752788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).