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

C28H23INOPS — CID 44659543

IUPAC(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H23NOPS.HI/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;1H/q+1;/p-1
InChIKeyAZVWBBMEVMSBQB-UHFFFAOYSA-M
MW579.44 g/mol
LogP2.69
Rot. Bonds6

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

(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (PubChem CID 44659543) has the molecular formula C28H23INOPS and a molecular weight of 579.44 g/mol. Its IUPAC name is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
PubChem CID44659543
Molecular FormulaC28H23INOPS
Molecular Weight579.44 g/mol
Exact Mass579.03
IUPAC Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H23NOPS.HI/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;1H/q+1;/p-1
InChIKeyAZVWBBMEVMSBQB-UHFFFAOYSA-M
XLogP2.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.44
LogP ≤ 52.69
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'}

Analyze (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (CID 44659543) is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.
What is the SMILES notation for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The canonical SMILES for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is CSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The InChIKey is AZVWBBMEVMSBQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23NOPS.HI/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;1H/q+1;/p-1.
What are the key properties of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide has a molecular weight of 579.44 g/mol, XLogP of 2.69, 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 iodide is sourced from PubChem (CID 44659543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).