(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one

C31H28O2S — CID 174968120

IUPAC(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C16H14OS.C15H14O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3;3-10H,1-2H3
InChIKeyYMJVWKRFWNEZTL-UHFFFAOYSA-N
MW464.63 g/mol
LogP8.07
Rot. Bonds3

About (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one

(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one (PubChem CID 174968120) has the molecular formula C31H28O2S and a molecular weight of 464.63 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one
PubChem CID174968120
Molecular FormulaC31H28O2S
Molecular Weight464.63 g/mol
Exact Mass464.18
IUPAC Name(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C16H14OS.C15H14O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3;3-10H,1-2H3
InChIKeyYMJVWKRFWNEZTL-UHFFFAOYSA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 58.07
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one?
The IUPAC name of (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one (CID 174968120) is (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one?
The canonical SMILES for (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc(C(=O)c2ccccc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one?
The InChIKey is YMJVWKRFWNEZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.C15H14O/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3;3-10H,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one?
(3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one has a molecular weight of 464.63 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-phenylmethanone;2-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 174968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).