5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one

C20H16O3S — CID 946384

IUPAC5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one
SMILESCc1ccc(-c2c(O)c3cc(C)c(C)cc3c3oc(=O)sc23)cc1
InChIInChI=1S/C20H16O3S/c1-10-4-6-13(7-5-10)16-17(21)14-8-11(2)12(3)9-15(14)18-19(16)24-20(22)23-18/h4-9,21H,1-3H3
InChIKeyMPNPFCWXIJGWDG-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.31
Rot. Bonds1

About 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one

5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one (PubChem CID 946384) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one
PubChem CID946384
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one
SMILESCc1ccc(-c2c(O)c3cc(C)c(C)cc3c3oc(=O)sc23)cc1
InChIInChI=1S/C20H16O3S/c1-10-4-6-13(7-5-10)16-17(21)14-8-11(2)12(3)9-15(14)18-19(16)24-20(22)23-18/h4-9,21H,1-3H3
InChIKeyMPNPFCWXIJGWDG-UHFFFAOYSA-N
XLogP5.31
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one (CID 946384) is 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one is Cc1ccc(-c2c(O)c3cc(C)c(C)cc3c3oc(=O)sc23)cc1.
What is the InChIKey of 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one?
The InChIKey is MPNPFCWXIJGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-10-4-6-13(7-5-10)16-17(21)14-8-11(2)12(3)9-15(14)18-19(16)24-20(22)23-18/h4-9,21H,1-3H3.
What are the key properties of 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one?
5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one has a molecular weight of 336.41 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,8-dimethyl-4-(4-methylphenyl)benzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 946384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).