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

C28H24INOPS+ — CID 126959158

IUPAC(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
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;
InChIKeyAZVWBBMEVMSBQB-UHFFFAOYSA-N
MW580.45 g/mol
LogP6.30
Rot. Bonds6

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

(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (PubChem CID 126959158) has the molecular formula C28H24INOPS+ and a molecular weight of 580.45 g/mol. Its IUPAC name is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
PubChem CID126959158
Molecular FormulaC28H24INOPS+
Molecular Weight580.45 g/mol
Exact Mass580.04
IUPAC Name(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
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;
InChIKeyAZVWBBMEVMSBQB-UHFFFAOYSA-N
XLogP6.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 56.30
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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Related Compounds

[2-(4-Chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45129079
(2-(2,4-Dichlorophenyl)-5-(methylthio)oxazol-4-yl)triphenylphosphonium iodide
CID 44656821
5-(1-Azepanyl)-2-phenyl-1,3-oxazol-4-yltriphenylphosphonium
CID 4345313
4,5-Bis[(4-methylphenyl)sulfonyl]-2-phenyl-1,3-oxazole
CID 2147169
5-((4-Fluorobenzyl)thio)-2-phenyl-4-(phenylsulfonyl)oxazole
CID 2156968
4-(Benzenesulfonyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-2-phenyl-1,3-oxazole
CID 2156970
(5-Ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 2830303
(5-Morpholin-4-YL-2-phenyl-oxazol-4-YL)-triphenyl-phosphonium, iodide
CID 126959441
4-(Benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole
CID 682600
4-(Benzenesulfonyl)-2-phenyl-5-(propylsulfanyl)-1,3-oxazole
CID 2156966
4-(4-Methylbenzenesulfonyl)-5-[(4-methylphenyl)sulfanyl]-2-phenyl-1,3-oxazole
CID 3473272
(E)-N-(4-benzylsulfanyl-2-phenyl-1,3-oxazol-5-yl)-1-phenylmethanimine
CID 9554768

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (CID 126959158) is (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide is CSc1oc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The InChIKey is AZVWBBMEVMSBQB-UHFFFAOYSA-N. 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;.
What are the key properties of (5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide has a molecular weight of 580.45 g/mol, XLogP of 6.30, 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;hydroiodide is sourced from PubChem (CID 126959158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).