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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Related Compounds

Thioxanthen-9-one 10,10-dioxide
CID 220255
1,1-Dioxo-2-phenylthiochromen-4-one
CID 11129373
1-(4-Tert-butylphenyl)-2-(phenylsulfonyl)ethanone
CID 851314
2-(10,10-dioxido-9H-thioxanthen-9-yl)-5,5-dimethyl-1,3-cyclohexanedione
CID 991124
4-Methyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 5257565
4-Ethyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 10564103
4,5-Dimethyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 10683601
2-Biphenyl-4-yl-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347565
(E)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46933946
(Z)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46934094
(E)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-p-tolylprop-2-en-1-one
CID 46934097
(Z)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-p-tolylprop-2-en-1-one
CID 46934098

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).