4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile

C19H17NO2S — CID 56968391

IUPAC4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
SMILESCSc1ccc(COCC#CC(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO2S/c1-23-18-10-6-16(7-11-18)14-22-12-2-3-19(21)17-8-4-15(13-20)5-9-17/h4-11,19,21H,12,14H2,1H3
InChIKeyVFUIURJCGWMQLV-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.53
Rot. Bonds5

About 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile

4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile (PubChem CID 56968391) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
PubChem CID56968391
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
SMILESCSc1ccc(COCC#CC(O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO2S/c1-23-18-10-6-16(7-11-18)14-22-12-2-3-19(21)17-8-4-15(13-20)5-9-17/h4-11,19,21H,12,14H2,1H3
InChIKeyVFUIURJCGWMQLV-UHFFFAOYSA-N
XLogP3.53
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968386
4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol
CID 56968615
(1R)-1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-yn-1-ol
CID 129363499
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 67313902
(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
CID 129383928
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
CID 67600321
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
4-(propan-2-yloxymethyl)benzonitrile
CID 15647231

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile (CID 56968391) is 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile is CSc1ccc(COCC#CC(O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile?
The InChIKey is VFUIURJCGWMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-23-18-10-6-16(7-11-18)14-22-12-2-3-19(21)17-8-4-15(13-20)5-9-17/h4-11,19,21H,12,14H2,1H3.
What are the key properties of 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile?
4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile is sourced from PubChem (CID 56968391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).