5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile

C13H14FNOS — CID 84590281

IUPAC5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CSC1CCOCC1
InChIInChI=1S/C13H14FNOS/c14-12-2-1-10(11(7-12)8-15)9-17-13-3-5-16-6-4-13/h1-2,7,13H,3-6,9H2
InChIKeyNDURCDJYFRWIHW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.11
Rot. Bonds3

About 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile

5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile (PubChem CID 84590281) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile
PubChem CID84590281
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CSC1CCOCC1
InChIInChI=1S/C13H14FNOS/c14-12-2-1-10(11(7-12)8-15)9-17-13-3-5-16-6-4-13/h1-2,7,13H,3-6,9H2
InChIKeyNDURCDJYFRWIHW-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile (CID 84590281) is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile is N#Cc1cc(F)ccc1CSC1CCOCC1.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The InChIKey is NDURCDJYFRWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c14-12-2-1-10(11(7-12)8-15)9-17-13-3-5-16-6-4-13/h1-2,7,13H,3-6,9H2.
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile?
5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 84590281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).