2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

C16H14FNOS — CID 107887977

IUPAC2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1ccc(SCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H14FNOS/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8,11,19H,10H2,1H3
InChIKeyWFUNYVGTNDHIHS-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.04
Rot. Bonds4

About 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile

2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (PubChem CID 107887977) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
PubChem CID107887977
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
SMILESCC(O)c1ccc(SCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H14FNOS/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8,11,19H,10H2,1H3
InChIKeyWFUNYVGTNDHIHS-UHFFFAOYSA-N
XLogP4.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887986
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107887946
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile (CID 107887977) is 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is CC(O)c1ccc(SCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is WFUNYVGTNDHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8,11,19H,10H2,1H3.
What are the key properties of 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile?
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 107887977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).