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

C22H19INOPS — CID 90489740

IUPAC(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCSc1ocnc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H19NOPS.HI/c1-26-22-21(23-17-24-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3;1H/q+1;/p-1
InChIKeyROIZRWQYYDMWKR-UHFFFAOYSA-M
MW503.35 g/mol
LogP1.02
Rot. Bonds5

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

(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (PubChem CID 90489740) has the molecular formula C22H19INOPS and a molecular weight of 503.35 g/mol. Its IUPAC name is (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
PubChem CID90489740
Molecular FormulaC22H19INOPS
Molecular Weight503.35 g/mol
Exact Mass503.00
IUPAC Name(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCSc1ocnc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H19NOPS.HI/c1-26-22-21(23-17-24-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3;1H/q+1;/p-1
InChIKeyROIZRWQYYDMWKR-UHFFFAOYSA-M
XLogP1.02
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 51.02
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 (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The IUPAC name of (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (CID 90489740) is (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.
What is the SMILES notation for (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The canonical SMILES for (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is CSc1ocnc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The InChIKey is ROIZRWQYYDMWKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19NOPS.HI/c1-26-22-21(23-17-24-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-17H,1H3;1H/q+1;/p-1.
What are the key properties of (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
(5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide has a molecular weight of 503.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is sourced from PubChem (CID 90489740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).