3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile

C14H9BrFNS — CID 43090950

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrFNS/c15-12-2-4-13(5-3-12)18-9-11-7-10(8-17)1-6-14(11)16/h1-7H,9H2
InChIKeyNCUYOSMYXGZASU-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.75
Rot. Bonds3

About 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile

3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 43090950) has the molecular formula C14H9BrFNS and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID43090950
Molecular FormulaC14H9BrFNS
Molecular Weight322.20 g/mol
Exact Mass320.96
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrFNS/c15-12-2-4-13(5-3-12)18-9-11-7-10(8-17)1-6-14(11)16/h1-7H,9H2
InChIKeyNCUYOSMYXGZASU-UHFFFAOYSA-N
XLogP4.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)sulfanylmethyl]-4-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 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 43090950) is 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is NCUYOSMYXGZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNS/c15-12-2-4-13(5-3-12)18-9-11-7-10(8-17)1-6-14(11)16/h1-7H,9H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 322.20 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).