[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide

C28H21Cl2INOPS — CID 44656821

IUPAC[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H21Cl2NOPS.HI/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-19H,1H3;1H/q+1;/p-1
InChIKeyOKRIPLOYMYWENR-UHFFFAOYSA-M
MW648.33 g/mol
LogP3.99
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide

[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide (PubChem CID 44656821) has the molecular formula C28H21Cl2INOPS and a molecular weight of 648.33 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide
PubChem CID44656821
Molecular FormulaC28H21Cl2INOPS
Molecular Weight648.33 g/mol
Exact Mass646.95
IUPAC Name[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C28H21Cl2NOPS.HI/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-19H,1H3;1H/q+1;/p-1
InChIKeyOKRIPLOYMYWENR-UHFFFAOYSA-M
XLogP3.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.33
LogP ≤ 53.99
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-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide (CID 44656821) is [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide is CSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is OKRIPLOYMYWENR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21Cl2NOPS.HI/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-19H,1H3;1H/q+1;/p-1.
What are the key properties of [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
[2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 648.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-5-methylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 44656821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).