diphenylmethanone;2-propan-2-ylthioxanthen-9-one

C29H24O2S — CID 158949201

IUPACdiphenylmethanone;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14OS.C13H10O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H3;1-10H
InChIKeyJLFCAEOZPSPRHX-UHFFFAOYSA-N
MW436.58 g/mol
LogP7.46
Rot. Bonds3

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

diphenylmethanone;2-propan-2-ylthioxanthen-9-one (PubChem CID 158949201) has the molecular formula C29H24O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is diphenylmethanone;2-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Namediphenylmethanone;2-propan-2-ylthioxanthen-9-one
PubChem CID158949201
Molecular FormulaC29H24O2S
Molecular Weight436.58 g/mol
Exact Mass436.15
IUPAC Namediphenylmethanone;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14OS.C13H10O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H3;1-10H
InChIKeyJLFCAEOZPSPRHX-UHFFFAOYSA-N
XLogP7.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 diphenylmethanone;2-propan-2-ylthioxanthen-9-one?
The IUPAC name of diphenylmethanone;2-propan-2-ylthioxanthen-9-one (CID 158949201) is diphenylmethanone;2-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for diphenylmethanone;2-propan-2-ylthioxanthen-9-one?
The canonical SMILES for diphenylmethanone;2-propan-2-ylthioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;2-propan-2-ylthioxanthen-9-one?
The InChIKey is JLFCAEOZPSPRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.C13H10O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-10H,1-2H3;1-10H.
What are the key properties of diphenylmethanone;2-propan-2-ylthioxanthen-9-one?
diphenylmethanone;2-propan-2-ylthioxanthen-9-one has a molecular weight of 436.58 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;2-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 158949201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).