[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

C31H28INOPS+ — CID 126959159

IUPAC[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESCCSc1oc(C=Cc2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H27NOPS.HI/c1-2-35-31-30(32-29(33-31)24-23-25-15-7-3-8-16-25)34(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,2H2,1H3;1H/q+1;
InChIKeyZGBQHGLPSUDJIQ-UHFFFAOYSA-N
MW620.52 g/mol
LogP7.19
Rot. Bonds8

About [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (PubChem CID 126959159) has the molecular formula C31H28INOPS+ and a molecular weight of 620.52 g/mol. Its IUPAC name is [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
PubChem CID126959159
Molecular FormulaC31H28INOPS+
Molecular Weight620.52 g/mol
Exact Mass620.07
IUPAC Name[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESCCSc1oc(C=Cc2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H27NOPS.HI/c1-2-35-31-30(32-29(33-31)24-23-25-15-7-3-8-16-25)34(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,2H2,1H3;1H/q+1;
InChIKeyZGBQHGLPSUDJIQ-UHFFFAOYSA-N
XLogP7.19
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 57.19
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

[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957819
[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 18552796
[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3091241
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957740
[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3090616
[2-(furan-3-yl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 5073339
2-[2-[(E)-2-phenylethenyl]-5-propan-2-yl-1,3-oxazol-4-yl]acetic acid
CID 13282954
ethyl 2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 102525602
5-methyl-2-[(E)-2-phenylethenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82338003
2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 4750720
2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 22933228

Frequently Asked Questions

What is the IUPAC name of [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The IUPAC name of [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (CID 126959159) is [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.
What is the SMILES notation for [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The canonical SMILES for [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is CCSc1oc(C=Cc2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The InChIKey is ZGBQHGLPSUDJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NOPS.HI/c1-2-35-31-30(32-29(33-31)24-23-25-15-7-3-8-16-25)34(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,2H2,1H3;1H/q+1;.
What are the key properties of [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide has a molecular weight of 620.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).