1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione

C24H18O2S — CID 15330239

IUPAC1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione
SMILESO=C(c1ccccc1)C(CC#CSc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H18O2S/c25-23(19-11-4-1-5-12-19)22(24(26)20-13-6-2-7-14-20)17-10-18-27-21-15-8-3-9-16-21/h1-9,11-16,22H,17H2
InChIKeyAGBJDIFKSQDGFS-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.51
Rot. Bonds6

About 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione

1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione (PubChem CID 15330239) has the molecular formula C24H18O2S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione
PubChem CID15330239
Molecular FormulaC24H18O2S
Molecular Weight370.47 g/mol
Exact Mass370.10
IUPAC Name1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione
SMILESO=C(c1ccccc1)C(CC#CSc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H18O2S/c25-23(19-11-4-1-5-12-19)22(24(26)20-13-6-2-7-14-20)17-10-18-27-21-15-8-3-9-16-21/h1-9,11-16,22H,17H2
InChIKeyAGBJDIFKSQDGFS-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
2-fluoro-1-phenyl-2-phenylsulfanylethanone
CID 10037552
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
cyclodecapentaenecarboxylic acid;methane
CID 162272407
2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
CID 158534697
benzoic acid;methane;sulfur dioxide
CID 175143681
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
2-hydroxy-1,2-diphenylethanone
CID 159399559
CID 150550422
CID 150550422
sodium 2-benzoylbutanoate
CID 67926417

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione?
The IUPAC name of 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione (CID 15330239) is 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione.
What is the SMILES notation for 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione?
The canonical SMILES for 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione is O=C(c1ccccc1)C(CC#CSc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione?
The InChIKey is AGBJDIFKSQDGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2S/c25-23(19-11-4-1-5-12-19)22(24(26)20-13-6-2-7-14-20)17-10-18-27-21-15-8-3-9-16-21/h1-9,11-16,22H,17H2.
What are the key properties of 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione?
1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione has a molecular weight of 370.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2-(3-phenylsulfanylprop-2-ynyl)propane-1,3-dione is sourced from PubChem (CID 15330239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).