[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

C31H28INOPS+ — CID 126957740

IUPAC[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESC=CCSc1oc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H27NOPS.HI/c1-3-23-35-31-30(32-29(33-31)25-21-19-24(2)20-22-25)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;
InChIKeyWCFVIEUFNBCHRZ-UHFFFAOYSA-N
MW620.52 g/mol
LogP7.17
Rot. Bonds8

About [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (PubChem CID 126957740) has the molecular formula C31H28INOPS+ and a molecular weight of 620.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
PubChem CID126957740
Molecular FormulaC31H28INOPS+
Molecular Weight620.52 g/mol
Exact Mass620.07
IUPAC Name[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESC=CCSc1oc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H27NOPS.HI/c1-3-23-35-31-30(32-29(33-31)25-21-19-24(2)20-22-25)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;
InChIKeyWCFVIEUFNBCHRZ-UHFFFAOYSA-N
XLogP7.17
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 ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[2-(furan-3-yl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 5073339
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
CID 45046730
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 44659543
[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3090616
[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957763
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4173124
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride
CID 45046006
[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 18552796
[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126958036
[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3091241
[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126959159

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The IUPAC name of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (CID 126957740) is [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.
What is the SMILES notation for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The canonical SMILES for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is C=CCSc1oc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The InChIKey is WCFVIEUFNBCHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NOPS.HI/c1-3-23-35-31-30(32-29(33-31)25-21-19-24(2)20-22-25)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h3-22H,1,23H2,2H3;1H/q+1;.
What are the key properties of [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide has a molecular weight of 620.52 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126957740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).