(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium

C28H23NOPS+ — CID 3471943

IUPAC(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NOPS/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/q+1
InChIKeyHWQJOWFLERUCQR-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.68
Rot. Bonds6

About (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium

(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium (PubChem CID 3471943) has the molecular formula C28H23NOPS+ and a molecular weight of 452.54 g/mol. Its IUPAC name is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium
PubChem CID3471943
Molecular FormulaC28H23NOPS+
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NOPS/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/q+1
InChIKeyHWQJOWFLERUCQR-UHFFFAOYSA-N
XLogP5.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium (CID 3471943) is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium.
What is the SMILES notation for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The canonical SMILES for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium is CSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The InChIKey is HWQJOWFLERUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NOPS/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/q+1.
What are the key properties of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium?
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium has a molecular weight of 452.54 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium is sourced from PubChem (CID 3471943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).