1,2,4a,9a-tetrahydrothioxanthen-9-one

C13H12OS — CID 70930166

IUPAC1,2,4a,9a-tetrahydrothioxanthen-9-one
SMILESO=C1c2ccccc2SC2C=CCCC12
InChIInChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2
InChIKeyJTANDECHLFDTJL-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.31
Rot. Bonds

About 1,2,4a,9a-tetrahydrothioxanthen-9-one

1,2,4a,9a-tetrahydrothioxanthen-9-one (PubChem CID 70930166) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1,2,4a,9a-tetrahydrothioxanthen-9-one.

Molecular Properties

Compound Name1,2,4a,9a-tetrahydrothioxanthen-9-one
PubChem CID70930166
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name1,2,4a,9a-tetrahydrothioxanthen-9-one
SMILESO=C1c2ccccc2SC2C=CCCC12
InChIInChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2
InChIKeyJTANDECHLFDTJL-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4a,9a-tetrahydrothioxanthen-9-one?
The IUPAC name of 1,2,4a,9a-tetrahydrothioxanthen-9-one (CID 70930166) is 1,2,4a,9a-tetrahydrothioxanthen-9-one.
What is the SMILES notation for 1,2,4a,9a-tetrahydrothioxanthen-9-one?
The canonical SMILES for 1,2,4a,9a-tetrahydrothioxanthen-9-one is O=C1c2ccccc2SC2C=CCCC12.
What is the InChIKey of 1,2,4a,9a-tetrahydrothioxanthen-9-one?
The InChIKey is JTANDECHLFDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2.
What are the key properties of 1,2,4a,9a-tetrahydrothioxanthen-9-one?
1,2,4a,9a-tetrahydrothioxanthen-9-one has a molecular weight of 216.31 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,9a-tetrahydrothioxanthen-9-one is sourced from PubChem (CID 70930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).