4,5-dimethylthioxanthen-9-one

C15H12OS — CID 10800095

IUPAC4,5-dimethylthioxanthen-9-one
SMILESCc1cccc2c(=O)c3cccc(C)c3sc12
InChIInChI=1S/C15H12OS/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)17-14(9)11/h3-8H,1-2H3
InChIKeyMFQQYVDEFVCDSB-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.03
Rot. Bonds

About 4,5-dimethylthioxanthen-9-one

4,5-dimethylthioxanthen-9-one (PubChem CID 10800095) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 4,5-dimethylthioxanthen-9-one.

Molecular Properties

Compound Name4,5-dimethylthioxanthen-9-one
PubChem CID10800095
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name4,5-dimethylthioxanthen-9-one
SMILESCc1cccc2c(=O)c3cccc(C)c3sc12
InChIInChI=1S/C15H12OS/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)17-14(9)11/h3-8H,1-2H3
InChIKeyMFQQYVDEFVCDSB-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylthioxanthen-9-one?
The IUPAC name of 4,5-dimethylthioxanthen-9-one (CID 10800095) is 4,5-dimethylthioxanthen-9-one.
What is the SMILES notation for 4,5-dimethylthioxanthen-9-one?
The canonical SMILES for 4,5-dimethylthioxanthen-9-one is Cc1cccc2c(=O)c3cccc(C)c3sc12.
What is the InChIKey of 4,5-dimethylthioxanthen-9-one?
The InChIKey is MFQQYVDEFVCDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-9-5-3-7-11-13(16)12-8-4-6-10(2)15(12)17-14(9)11/h3-8H,1-2H3.
What are the key properties of 4,5-dimethylthioxanthen-9-one?
4,5-dimethylthioxanthen-9-one has a molecular weight of 240.33 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylthioxanthen-9-one is sourced from PubChem (CID 10800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).