(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide

C23H22INOPS+ — CID 126959217

IUPAC(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C23H21NOPS.HI/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,1-2H3;1H/q+1;
InChIKeyGLCVTOPFTXUHHF-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.94
Rot. Bonds5

About (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide

(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (PubChem CID 126959217) has the molecular formula C23H22INOPS+ and a molecular weight of 518.38 g/mol. Its IUPAC name is (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
PubChem CID126959217
Molecular FormulaC23H22INOPS+
Molecular Weight518.38 g/mol
Exact Mass518.02
IUPAC Name(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C23H21NOPS.HI/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,1-2H3;1H/q+1;
InChIKeyGLCVTOPFTXUHHF-UHFFFAOYSA-N
XLogP4.94
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (CID 126959217) is (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide is CSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The InChIKey is GLCVTOPFTXUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NOPS.HI/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,1-2H3;1H/q+1;.
What are the key properties of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide has a molecular weight of 518.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).