2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione

C19H16O2S — CID 755057

IUPAC2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H16O2S/c20-14-8-5-9-15(21)19(14)18-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)18/h1-4,6-7,10-11,18-19H,5,8-9H2
InChIKeyYWONRJSNBITCTI-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.22
Rot. Bonds1

About 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione

2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione (PubChem CID 755057) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione
PubChem CID755057
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H16O2S/c20-14-8-5-9-15(21)19(14)18-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)18/h1-4,6-7,10-11,18-19H,5,8-9H2
InChIKeyYWONRJSNBITCTI-UHFFFAOYSA-N
XLogP4.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione (CID 755057) is 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione?
The InChIKey is YWONRJSNBITCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c20-14-8-5-9-15(21)19(14)18-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)18/h1-4,6-7,10-11,18-19H,5,8-9H2.
What are the key properties of 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione?
2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione has a molecular weight of 308.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-thioxanthen-9-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 755057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).