2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione

C21H14O3S — CID 66939290

IUPAC2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCOc1cccc(Sc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H14O3S/c1-24-13-5-4-6-14(11-13)25-15-9-10-18-19(12-15)21(23)17-8-3-2-7-16(17)20(18)22/h2-12H,1H3
InChIKeyTZIKROUZTWXKBX-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.62
Rot. Bonds3

About 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione

2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione (PubChem CID 66939290) has the molecular formula C21H14O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione
PubChem CID66939290
Molecular FormulaC21H14O3S
Molecular Weight346.41 g/mol
Exact Mass346.07
IUPAC Name2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCOc1cccc(Sc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H14O3S/c1-24-13-5-4-6-14(11-13)25-15-9-10-18-19(12-15)21(23)17-8-3-2-7-16(17)20(18)22/h2-12H,1H3
InChIKeyTZIKROUZTWXKBX-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.62
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-(3-methoxyphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione (CID 66939290) is 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione is COc1cccc(Sc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is TZIKROUZTWXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3S/c1-24-13-5-4-6-14(11-13)25-15-9-10-18-19(12-15)21(23)17-8-3-2-7-16(17)20(18)22/h2-12H,1H3.
What are the key properties of 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione?
2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 346.41 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 66939290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).