(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium

C26H27NOPS+ — CID 3091239

IUPAC(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCCCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NOPS/c1-3-4-20-30-26-25(27-21(2)28-26)29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20H2,1-2H3/q+1
InChIKeyYUUGDXYOKJEIQB-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.49
Rot. Bonds8

About (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium

(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium (PubChem CID 3091239) has the molecular formula C26H27NOPS+ and a molecular weight of 432.55 g/mol. Its IUPAC name is (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium
PubChem CID3091239
Molecular FormulaC26H27NOPS+
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCCCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NOPS/c1-3-4-20-30-26-25(27-21(2)28-26)29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20H2,1-2H3/q+1
InChIKeyYUUGDXYOKJEIQB-UHFFFAOYSA-N
XLogP5.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The IUPAC name of (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium (CID 3091239) is (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium.
What is the SMILES notation for (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The canonical SMILES for (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium is CCCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The InChIKey is YUUGDXYOKJEIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOPS/c1-3-4-20-30-26-25(27-21(2)28-26)29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20H2,1-2H3/q+1.
What are the key properties of (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium?
(5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium has a molecular weight of 432.55 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butylsulfanyl-2-methyl-1,3-oxazol-4-yl)-triphenylphosphanium is sourced from PubChem (CID 3091239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).