2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile

C17H16FNS — CID 79523105

IUPAC2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile
SMILESCC(C)(C)c1ccc(Sc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H16FNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,1-3H3
InChIKeyVSQGRHMYFZZMBR-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.15
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile

2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile (PubChem CID 79523105) has the molecular formula C17H16FNS and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile
PubChem CID79523105
Molecular FormulaC17H16FNS
Molecular Weight285.39 g/mol
Exact Mass285.10
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile
SMILESCC(C)(C)c1ccc(Sc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H16FNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,1-3H3
InChIKeyVSQGRHMYFZZMBR-UHFFFAOYSA-N
XLogP5.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile 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 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile (CID 79523105) is 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile is CC(C)(C)c1ccc(Sc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile?
The InChIKey is VSQGRHMYFZZMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNS/c1-17(2,3)12-7-9-13(10-8-12)20-16-6-4-5-15(18)14(16)11-19/h4-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile?
2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile has a molecular weight of 285.39 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile is sourced from PubChem (CID 79523105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).