4,4a-dihydrothioxanthen-9-one

C13H10OS — CID 71107851

IUPAC4,4a-dihydrothioxanthen-9-one
SMILESO=C1C2=CC=CCC2Sc2ccccc21
InChIInChI=1S/C13H10OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-7,12H,8H2
InChIKeyVAFYAMHHHBOHEM-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.23
Rot. Bonds

About 4,4a-dihydrothioxanthen-9-one

4,4a-dihydrothioxanthen-9-one (PubChem CID 71107851) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4,4a-dihydrothioxanthen-9-one.

Molecular Properties

Compound Name4,4a-dihydrothioxanthen-9-one
PubChem CID71107851
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name4,4a-dihydrothioxanthen-9-one
SMILESO=C1C2=CC=CCC2Sc2ccccc21
InChIInChI=1S/C13H10OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-7,12H,8H2
InChIKeyVAFYAMHHHBOHEM-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydrothioxanthen-9-one?
The IUPAC name of 4,4a-dihydrothioxanthen-9-one (CID 71107851) is 4,4a-dihydrothioxanthen-9-one.
What is the SMILES notation for 4,4a-dihydrothioxanthen-9-one?
The canonical SMILES for 4,4a-dihydrothioxanthen-9-one is O=C1C2=CC=CCC2Sc2ccccc21.
What is the InChIKey of 4,4a-dihydrothioxanthen-9-one?
The InChIKey is VAFYAMHHHBOHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-7,12H,8H2.
What are the key properties of 4,4a-dihydrothioxanthen-9-one?
4,4a-dihydrothioxanthen-9-one has a molecular weight of 214.29 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydrothioxanthen-9-one is sourced from PubChem (CID 71107851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).