[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide

C27H23INO2PS — CID 18552796

IUPAC[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCCSc1oc(-c2ccco2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C27H23NO2PS.HI/c1-2-32-27-26(28-25(30-27)24-19-12-20-29-24)31(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-20H,2H2,1H3;1H/q+1;/p-1
InChIKeyYXJIGXKRGFENLC-UHFFFAOYSA-M
MW583.43 g/mol
LogP2.67
Rot. Bonds7

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

[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (PubChem CID 18552796) has the molecular formula C27H23INO2PS and a molecular weight of 583.43 g/mol. Its IUPAC name is [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
PubChem CID18552796
Molecular FormulaC27H23INO2PS
Molecular Weight583.43 g/mol
Exact Mass583.02
IUPAC Name[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCCSc1oc(-c2ccco2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C27H23NO2PS.HI/c1-2-32-27-26(28-25(30-27)24-19-12-20-29-24)31(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-20H,2H2,1H3;1H/q+1;/p-1
InChIKeyYXJIGXKRGFENLC-UHFFFAOYSA-M
XLogP2.67
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (CID 18552796) is [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is CCSc1oc(-c2ccco2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is YXJIGXKRGFENLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23NO2PS.HI/c1-2-32-27-26(28-25(30-27)24-19-12-20-29-24)31(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-20H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
[5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 583.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfanyl-2-(furan-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 18552796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).