4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol

C15H15NO3S — CID 106924439

IUPAC4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCSc2ncco2)c1
InChIInChI=1S/C15H15NO3S/c17-8-2-1-4-13-5-3-6-14(12-13)18-10-11-20-15-16-7-9-19-15/h3,5-7,9,12,17H,2,8,10-11H2
InChIKeyCPASWYOKNQAQKB-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol

4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 106924439) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
PubChem CID106924439
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCSc2ncco2)c1
InChIInChI=1S/C15H15NO3S/c17-8-2-1-4-13-5-3-6-14(12-13)18-10-11-20-15-16-7-9-19-15/h3,5-7,9,12,17H,2,8,10-11H2
InChIKeyCPASWYOKNQAQKB-UHFFFAOYSA-N
XLogP2.58
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol (CID 106924439) is 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(OCCSc2ncco2)c1.
What is the InChIKey of 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is CPASWYOKNQAQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-8-2-1-4-13-5-3-6-14(12-13)18-10-11-20-15-16-7-9-19-15/h3,5-7,9,12,17H,2,8,10-11H2.
What are the key properties of 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol?
4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 289.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106924439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).