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

C12H12FNOS — CID 63667699

IUPAC5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C12H12FNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6H2
InChIKeyLHKCDDVSEUXKTN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.97
Rot. Bonds2

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

5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile (PubChem CID 63667699) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile
PubChem CID63667699
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C12H12FNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6H2
InChIKeyLHKCDDVSEUXKTN-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.97
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-ylsulfanyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile (CID 63667699) is 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile is N#Cc1cc(F)ccc1SC1CCOCC1.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile?
The InChIKey is LHKCDDVSEUXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6H2.
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile?
5-fluoro-2-(oxan-4-ylsulfanyl)benzonitrile has a molecular weight of 237.30 g/mol, XLogP of 2.97, 2 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-ylsulfanyl)benzonitrile is sourced from PubChem (CID 63667699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).