3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile

C12H12FNOS — CID 62996787

IUPAC3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H12FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6H2
InChIKeyUGKZGTVKRMTONW-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.97
Rot. Bonds2

About 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile

3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile (PubChem CID 62996787) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile
PubChem CID62996787
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C12H12FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6H2
InChIKeyUGKZGTVKRMTONW-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

Analyze 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile (CID 62996787) is 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile is N#Cc1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile?
The InChIKey is UGKZGTVKRMTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-2,7,10H,3-6H2.
What are the key properties of 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile?
3-fluoro-4-(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 3-fluoro-4-(oxan-4-ylsulfanyl)benzonitrile is sourced from PubChem (CID 62996787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).