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

C18H17FO2S — CID 56968616

IUPAC1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO2S/c1-22-17-10-4-14(5-11-17)13-21-12-2-3-18(20)15-6-8-16(19)9-7-15/h4-11,18,20H,12-13H2,1H3
InChIKeyQIJREDKEDORFEO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.80
Rot. Bonds5

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

1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol (PubChem CID 56968616) has the molecular formula C18H17FO2S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
PubChem CID56968616
Molecular FormulaC18H17FO2S
Molecular Weight316.40 g/mol
Exact Mass316.09
IUPAC Name1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO2S/c1-22-17-10-4-14(5-11-17)13-21-12-2-3-18(20)15-6-8-16(19)9-7-15/h4-11,18,20H,12-13H2,1H3
InChIKeyQIJREDKEDORFEO-UHFFFAOYSA-N
XLogP3.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.80
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 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol (CID 56968616) is 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol is CSc1ccc(COCC#CC(O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The InChIKey is QIJREDKEDORFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2S/c1-22-17-10-4-14(5-11-17)13-21-12-2-3-18(20)15-6-8-16(19)9-7-15/h4-11,18,20H,12-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol has a molecular weight of 316.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol is sourced from PubChem (CID 56968616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).