1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione

C22H16O5S — CID 155566929

IUPAC1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione
SMILESCSc1ccc(C(O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16O5S/c1-28-12-8-6-11(7-9-12)19(24)15-10-16(23)17-18(22(15)27)21(26)14-5-3-2-4-13(14)20(17)25/h2-10,19,23-24,27H,1H3
InChIKeyMTRAKVLZHXDCLK-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.68
Rot. Bonds3

About 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione

1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione (PubChem CID 155566929) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione
PubChem CID155566929
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione
SMILESCSc1ccc(C(O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16O5S/c1-28-12-8-6-11(7-9-12)19(24)15-10-16(23)17-18(22(15)27)21(26)14-5-3-2-4-13(14)20(17)25/h2-10,19,23-24,27H,1H3
InChIKeyMTRAKVLZHXDCLK-UHFFFAOYSA-N
XLogP3.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione (CID 155566929) is 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione is CSc1ccc(C(O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione?
The InChIKey is MTRAKVLZHXDCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-28-12-8-6-11(7-9-12)19(24)15-10-16(23)17-18(22(15)27)21(26)14-5-3-2-4-13(14)20(17)25/h2-10,19,23-24,27H,1H3.
What are the key properties of 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione?
1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione has a molecular weight of 392.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-[hydroxy-(4-methylsulfanylphenyl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 155566929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).