3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one

C20H14O3S — CID 11537321

IUPAC3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one
SMILESCc1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H14O3S/c1-13-6-8-14(9-7-13)15-10-11-17-19(12-15)24(22,23)18-5-3-2-4-16(18)20(17)21/h2-12H,1H3
InChIKeyKIFTWJGYULQCLV-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.04
Rot. Bonds1

About 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one

3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one (PubChem CID 11537321) has the molecular formula C20H14O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one
PubChem CID11537321
Molecular FormulaC20H14O3S
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Name3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one
SMILESCc1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H14O3S/c1-13-6-8-14(9-7-13)15-10-11-17-19(12-15)24(22,23)18-5-3-2-4-16(18)20(17)21/h2-12H,1H3
InChIKeyKIFTWJGYULQCLV-UHFFFAOYSA-N
XLogP4.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one (CID 11537321) is 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one is Cc1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is KIFTWJGYULQCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3S/c1-13-6-8-14(9-7-13)15-10-11-17-19(12-15)24(22,23)18-5-3-2-4-16(18)20(17)21/h2-12H,1H3.
What are the key properties of 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one?
3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 334.40 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 11537321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).