3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one

C23H20O3S — CID 11703534

IUPAC3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H20O3S/c1-23(2,3)17-11-8-15(9-12-17)16-10-13-19-21(14-16)27(25,26)20-7-5-4-6-18(20)22(19)24/h4-14H,1-3H3
InChIKeyMNTCISLXIUHITN-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.03
Rot. Bonds1

About 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one

3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one (PubChem CID 11703534) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one
PubChem CID11703534
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H20O3S/c1-23(2,3)17-11-8-15(9-12-17)16-10-13-19-21(14-16)27(25,26)20-7-5-4-6-18(20)22(19)24/h4-14H,1-3H3
InChIKeyMNTCISLXIUHITN-UHFFFAOYSA-N
XLogP5.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one (CID 11703534) is 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one is CC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is MNTCISLXIUHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-23(2,3)17-11-8-15(9-12-17)16-10-13-19-21(14-16)27(25,26)20-7-5-4-6-18(20)22(19)24/h4-14H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one?
3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 376.48 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 11703534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).