4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile

C16H12FNOS — CID 68560861

IUPAC4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNOS/c17-16-7-5-13(6-8-16)9-10-20(19)12-15-3-1-14(11-18)2-4-15/h1-10H,12H2
InChIKeyYNDDBWWYZHWREN-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile

4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile (PubChem CID 68560861) has the molecular formula C16H12FNOS and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile
PubChem CID68560861
Molecular FormulaC16H12FNOS
Molecular Weight285.34 g/mol
Exact Mass285.06
IUPAC Name4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNOS/c17-16-7-5-13(6-8-16)9-10-20(19)12-15-3-1-14(11-18)2-4-15/h1-10H,12H2
InChIKeyYNDDBWWYZHWREN-UHFFFAOYSA-N
XLogP3.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile?
The IUPAC name of 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile (CID 68560861) is 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile is N#Cc1ccc(CS(=O)C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile?
The InChIKey is YNDDBWWYZHWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNOS/c17-16-7-5-13(6-8-16)9-10-20(19)12-15-3-1-14(11-18)2-4-15/h1-10H,12H2.
What are the key properties of 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile?
4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile has a molecular weight of 285.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethenylsulfinylmethyl]benzonitrile is sourced from PubChem (CID 68560861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).