2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C29H36O2S — CID 174948015

IUPAC2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C19H20OS.C10H16O/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;1-9(2)7-4-5-10(9,3)8(11)6-7/h5-12H,1-4H3;7H,4-6H2,1-3H3
InChIKeyXUQVTHLPZTZIRA-UHFFFAOYSA-N
MW448.67 g/mol
LogP8.06
Rot. Bonds2

About 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 174948015) has the molecular formula C29H36O2S and a molecular weight of 448.67 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID174948015
Molecular FormulaC29H36O2S
Molecular Weight448.67 g/mol
Exact Mass448.24
IUPAC Name2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C19H20OS.C10H16O/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;1-9(2)7-4-5-10(9,3)8(11)6-7/h5-12H,1-4H3;7H,4-6H2,1-3H3
InChIKeyXUQVTHLPZTZIRA-UHFFFAOYSA-N
XLogP8.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 174948015) is 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XUQVTHLPZTZIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS.C10H16O/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;1-9(2)7-4-5-10(9,3)8(11)6-7/h5-12H,1-4H3;7H,4-6H2,1-3H3.
What are the key properties of 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 448.67 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 174948015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).