2,4-di(propan-2-yl)thioxanthen-9-one

C19H20OS — CID 3018799

IUPAC2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H20OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19/h5-12H,1-4H3
InChIKeyBRKORVYTKKLNKX-UHFFFAOYSA-N
MW296.43 g/mol
LogP5.66
Rot. Bonds2

About 2,4-di(propan-2-yl)thioxanthen-9-one

2,4-di(propan-2-yl)thioxanthen-9-one (PubChem CID 3018799) has the molecular formula C19H20OS and a molecular weight of 296.43 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2,4-di(propan-2-yl)thioxanthen-9-one
PubChem CID3018799
Molecular FormulaC19H20OS
Molecular Weight296.43 g/mol
Exact Mass296.12
IUPAC Name2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H20OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19/h5-12H,1-4H3
InChIKeyBRKORVYTKKLNKX-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.43
LogP ≤ 55.66
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 2,4-di(propan-2-yl)thioxanthen-9-one?
The IUPAC name of 2,4-di(propan-2-yl)thioxanthen-9-one (CID 3018799) is 2,4-di(propan-2-yl)thioxanthen-9-one.
What is the SMILES notation for 2,4-di(propan-2-yl)thioxanthen-9-one?
The canonical SMILES for 2,4-di(propan-2-yl)thioxanthen-9-one is CC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2,4-di(propan-2-yl)thioxanthen-9-one?
The InChIKey is BRKORVYTKKLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19/h5-12H,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)thioxanthen-9-one?
2,4-di(propan-2-yl)thioxanthen-9-one has a molecular weight of 296.43 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)thioxanthen-9-one is sourced from PubChem (CID 3018799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).