2,4-diethyl-10,10-dioxothioxanthen-9-one

C17H16O3S — CID 25090832

IUPAC2,4-diethyl-10,10-dioxothioxanthen-9-one
SMILESCCc1cc(CC)c2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C17H16O3S/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)21(17,19)20/h5-10H,3-4H2,1-2H3
InChIKeyNKVRNMCFIYCIQS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds2

About 2,4-diethyl-10,10-dioxothioxanthen-9-one

2,4-diethyl-10,10-dioxothioxanthen-9-one (PubChem CID 25090832) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,4-diethyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2,4-diethyl-10,10-dioxothioxanthen-9-one
PubChem CID25090832
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2,4-diethyl-10,10-dioxothioxanthen-9-one
SMILESCCc1cc(CC)c2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C17H16O3S/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)21(17,19)20/h5-10H,3-4H2,1-2H3
InChIKeyNKVRNMCFIYCIQS-UHFFFAOYSA-N
XLogP3.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2,4-diethyl-10,10-dioxothioxanthen-9-one (CID 25090832) is 2,4-diethyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2,4-diethyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2,4-diethyl-10,10-dioxothioxanthen-9-one is CCc1cc(CC)c2c(c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 2,4-diethyl-10,10-dioxothioxanthen-9-one?
The InChIKey is NKVRNMCFIYCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)21(17,19)20/h5-10H,3-4H2,1-2H3.
What are the key properties of 2,4-diethyl-10,10-dioxothioxanthen-9-one?
2,4-diethyl-10,10-dioxothioxanthen-9-one has a molecular weight of 300.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 25090832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).