propanal;1-propan-2-ylthioxanthen-9-one

C19H20O2S — CID 87995354

IUPACpropanal;1-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1cccc2sc3ccccc3c(=O)c12.CCC=O
InChIInChI=1S/C16H14OS.C3H6O/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14;1-2-3-4/h3-10H,1-2H3;3H,2H2,1H3
InChIKeyYSPARBQVIZCVDB-UHFFFAOYSA-N
MW312.43 g/mol
LogP5.13
Rot. Bonds2

About propanal;1-propan-2-ylthioxanthen-9-one

propanal;1-propan-2-ylthioxanthen-9-one (PubChem CID 87995354) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is propanal;1-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Namepropanal;1-propan-2-ylthioxanthen-9-one
PubChem CID87995354
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Namepropanal;1-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1cccc2sc3ccccc3c(=O)c12.CCC=O
InChIInChI=1S/C16H14OS.C3H6O/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14;1-2-3-4/h3-10H,1-2H3;3H,2H2,1H3
InChIKeyYSPARBQVIZCVDB-UHFFFAOYSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanal;1-propan-2-ylthioxanthen-9-one?
The IUPAC name of propanal;1-propan-2-ylthioxanthen-9-one (CID 87995354) is propanal;1-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for propanal;1-propan-2-ylthioxanthen-9-one?
The canonical SMILES for propanal;1-propan-2-ylthioxanthen-9-one is CC(C)c1cccc2sc3ccccc3c(=O)c12.CCC=O.
What is the InChIKey of propanal;1-propan-2-ylthioxanthen-9-one?
The InChIKey is YSPARBQVIZCVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.C3H6O/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14;1-2-3-4/h3-10H,1-2H3;3H,2H2,1H3.
What are the key properties of propanal;1-propan-2-ylthioxanthen-9-one?
propanal;1-propan-2-ylthioxanthen-9-one has a molecular weight of 312.43 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanal;1-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 87995354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).