3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one

C18H15NO2S — CID 134839081

IUPAC3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCSc1ccccc1C#CN1C(=O)OCC1c1ccccc1
InChIInChI=1S/C18H15NO2S/c1-22-17-10-6-5-9-15(17)11-12-19-16(13-21-18(19)20)14-7-3-2-4-8-14/h2-10,16H,13H2,1H3
InChIKeyPPNNCHUFHACCKE-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.91
Rot. Bonds2

About 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one

3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134839081) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134839081
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCSc1ccccc1C#CN1C(=O)OCC1c1ccccc1
InChIInChI=1S/C18H15NO2S/c1-22-17-10-6-5-9-15(17)11-12-19-16(13-21-18(19)20)14-7-3-2-4-8-14/h2-10,16H,13H2,1H3
InChIKeyPPNNCHUFHACCKE-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one (CID 134839081) is 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one is CSc1ccccc1C#CN1C(=O)OCC1c1ccccc1.
What is the InChIKey of 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PPNNCHUFHACCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-22-17-10-6-5-9-15(17)11-12-19-16(13-21-18(19)20)14-7-3-2-4-8-14/h2-10,16H,13H2,1H3.
What are the key properties of 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one?
3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfanylphenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134839081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).