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

C29H25INOPS — CID 2830303

IUPAC(5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C29H25NOPS.HI/c1-2-33-29-28(30-27(31-29)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;/p-1
InChIKeyRJUYAAJGFQIVQL-UHFFFAOYSA-M
MW593.47 g/mol
LogP3.08
Rot. Bonds7

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

(5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (PubChem CID 2830303) has the molecular formula C29H25INOPS and a molecular weight of 593.47 g/mol. Its IUPAC name is (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
PubChem CID2830303
Molecular FormulaC29H25INOPS
Molecular Weight593.47 g/mol
Exact Mass593.04
IUPAC Name(5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
SMILESCCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C29H25NOPS.HI/c1-2-33-29-28(30-27(31-29)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;/p-1
InChIKeyRJUYAAJGFQIVQL-UHFFFAOYSA-M
XLogP3.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.47
LogP ≤ 53.08
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-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The IUPAC name of (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide (CID 2830303) is (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide.
What is the SMILES notation for (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The canonical SMILES for (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is CCSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
The InChIKey is RJUYAAJGFQIVQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NOPS.HI/c1-2-33-29-28(30-27(31-29)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide?
(5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide has a molecular weight of 593.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide is sourced from PubChem (CID 2830303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).