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

C14H13NO2S — CID 106924447

IUPAC4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1CSc1ncco1
InChIInChI=1S/C14H13NO2S/c16-9-4-3-6-12-5-1-2-7-13(12)11-18-14-15-8-10-17-14/h1-2,5,7-8,10,16H,4,9,11H2
InChIKeyZRRNSQMWTLQENL-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.70
Rot. Bonds4

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

4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 106924447) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID106924447
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1CSc1ncco1
InChIInChI=1S/C14H13NO2S/c16-9-4-3-6-12-5-1-2-7-13(12)11-18-14-15-8-10-17-14/h1-2,5,7-8,10,16H,4,9,11H2
InChIKeyZRRNSQMWTLQENL-UHFFFAOYSA-N
XLogP2.70
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 106924447) is 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccccc1CSc1ncco1.
What is the InChIKey of 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is ZRRNSQMWTLQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-9-4-3-6-12-5-1-2-7-13(12)11-18-14-15-8-10-17-14/h1-2,5,7-8,10,16H,4,9,11H2.
What are the key properties of 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 259.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106924447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).