cerium;2-propan-2-ylthioxanthen-9-one

C16H14CeOS — CID 174919316

IUPACcerium;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.[Ce]
InChIInChI=1S/C16H14OS.Ce/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;/h3-10H,1-2H3;
InChIKeyJSIMSRAIUVFVJR-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.54
Rot. Bonds1

About cerium;2-propan-2-ylthioxanthen-9-one

cerium;2-propan-2-ylthioxanthen-9-one (PubChem CID 174919316) has the molecular formula C16H14CeOS and a molecular weight of 394.47 g/mol. Its IUPAC name is cerium;2-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Namecerium;2-propan-2-ylthioxanthen-9-one
PubChem CID174919316
Molecular FormulaC16H14CeOS
Molecular Weight394.47 g/mol
Exact Mass393.98
IUPAC Namecerium;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.[Ce]
InChIInChI=1S/C16H14OS.Ce/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;/h3-10H,1-2H3;
InChIKeyJSIMSRAIUVFVJR-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.54
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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Related Compounds

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6-fluoro-2-propan-2-ylthioxanthen-9-one
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2-tert-butylthioxanthen-9-one
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[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
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2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
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CID 157172339

Frequently Asked Questions

What is the IUPAC name of cerium;2-propan-2-ylthioxanthen-9-one?
The IUPAC name of cerium;2-propan-2-ylthioxanthen-9-one (CID 174919316) is cerium;2-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for cerium;2-propan-2-ylthioxanthen-9-one?
The canonical SMILES for cerium;2-propan-2-ylthioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.[Ce].
What is the InChIKey of cerium;2-propan-2-ylthioxanthen-9-one?
The InChIKey is JSIMSRAIUVFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.Ce/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;/h3-10H,1-2H3;.
What are the key properties of cerium;2-propan-2-ylthioxanthen-9-one?
cerium;2-propan-2-ylthioxanthen-9-one has a molecular weight of 394.47 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;2-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 174919316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).