4,5-dimethyl-10,10-dioxothioxanthen-9-one

C15H12O3S — CID 10683601

IUPAC4,5-dimethyl-10,10-dioxothioxanthen-9-one
SMILESCc1cccc2c1S(=O)(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C15H12O3S/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)19(17,18)14(9)11/h3-8H,1-2H3
InChIKeyDWXXQWWPBVKNGM-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.68
Rot. Bonds

About 4,5-dimethyl-10,10-dioxothioxanthen-9-one

4,5-dimethyl-10,10-dioxothioxanthen-9-one (PubChem CID 10683601) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is 4,5-dimethyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name4,5-dimethyl-10,10-dioxothioxanthen-9-one
PubChem CID10683601
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name4,5-dimethyl-10,10-dioxothioxanthen-9-one
SMILESCc1cccc2c1S(=O)(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C15H12O3S/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)19(17,18)14(9)11/h3-8H,1-2H3
InChIKeyDWXXQWWPBVKNGM-UHFFFAOYSA-N
XLogP2.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 4,5-dimethyl-10,10-dioxothioxanthen-9-one (CID 10683601) is 4,5-dimethyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 4,5-dimethyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 4,5-dimethyl-10,10-dioxothioxanthen-9-one is Cc1cccc2c1S(=O)(=O)c1c(C)cccc1C2=O.
What is the InChIKey of 4,5-dimethyl-10,10-dioxothioxanthen-9-one?
The InChIKey is DWXXQWWPBVKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)19(17,18)14(9)11/h3-8H,1-2H3.
What are the key properties of 4,5-dimethyl-10,10-dioxothioxanthen-9-one?
4,5-dimethyl-10,10-dioxothioxanthen-9-one has a molecular weight of 272.32 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10683601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).