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

C23H21NOPS+ — CID 3794660

IUPAC(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NOPS/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3/q+1
InChIKeyFGYUWDLMYHXKDY-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.32
Rot. Bonds5

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

(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium (PubChem CID 3794660) has the molecular formula C23H21NOPS+ and a molecular weight of 390.47 g/mol. Its IUPAC name is (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium
PubChem CID3794660
Molecular FormulaC23H21NOPS+
Molecular Weight390.47 g/mol
Exact Mass390.11
IUPAC Name(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium
SMILESCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NOPS/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3/q+1
InChIKeyFGYUWDLMYHXKDY-UHFFFAOYSA-N
XLogP4.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The IUPAC name of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium (CID 3794660) is (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium.
What is the SMILES notation for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The canonical SMILES for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium is CSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium?
The InChIKey is FGYUWDLMYHXKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NOPS/c1-18-24-22(23(25-18)27-2)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3/q+1.
What are the key properties of (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium?
(2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium has a molecular weight of 390.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfanyl-1,3-oxazol-4-yl)-triphenylphosphanium is sourced from PubChem (CID 3794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).