(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide

C24H23INOPS — CID 2830305

IUPAC(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C24H23NOPS.HI/c1-3-28-24-23(25-19(2)26-24)27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyBOSLVFXDFRHPHG-UHFFFAOYSA-M
MW531.40 g/mol
LogP1.72
Rot. Bonds6

About (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide

(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (PubChem CID 2830305) has the molecular formula C24H23INOPS and a molecular weight of 531.40 g/mol. Its IUPAC name is (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
PubChem CID2830305
Molecular FormulaC24H23INOPS
Molecular Weight531.40 g/mol
Exact Mass531.03
IUPAC Name(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C24H23NOPS.HI/c1-3-28-24-23(25-19(2)26-24)27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyBOSLVFXDFRHPHG-UHFFFAOYSA-M
XLogP1.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 51.72
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-ethylsulfanyl-2-methyl-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-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The IUPAC name of (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (CID 2830305) is (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.
What is the SMILES notation for (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The canonical SMILES for (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is CCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The InChIKey is BOSLVFXDFRHPHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23NOPS.HI/c1-3-28-24-23(25-19(2)26-24)27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
(5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide has a molecular weight of 531.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is sourced from PubChem (CID 2830305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).