4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol

C21H24O2S — CID 56968617

IUPAC4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24O2S/c1-16(2)18-8-10-19(11-9-18)21(22)5-4-14-23-15-17-6-12-20(24-3)13-7-17/h6-13,16,21-22H,14-15H2,1-3H3
InChIKeyZOQDOFLGVFJGBQ-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.79
Rot. Bonds6

About 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol

4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol (PubChem CID 56968617) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol
PubChem CID56968617
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24O2S/c1-16(2)18-8-10-19(11-9-18)21(22)5-4-14-23-15-17-6-12-20(24-3)13-7-17/h6-13,16,21-22H,14-15H2,1-3H3
InChIKeyZOQDOFLGVFJGBQ-UHFFFAOYSA-N
XLogP4.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol (CID 56968617) is 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol is CSc1ccc(COCC#CC(O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol?
The InChIKey is ZOQDOFLGVFJGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-16(2)18-8-10-19(11-9-18)21(22)5-4-14-23-15-17-6-12-20(24-3)13-7-17/h6-13,16,21-22H,14-15H2,1-3H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol?
4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol has a molecular weight of 340.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol is sourced from PubChem (CID 56968617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).