2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile

C12H12BrNS — CID 43293296

IUPAC2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Sc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNS/c13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14/h4-7,9,12H,1-3H2
InChIKeyKDBOEHCTURSQNG-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.23
Rot. Bonds2

About 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile

2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile (PubChem CID 43293296) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile
PubChem CID43293296
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Sc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNS/c13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14/h4-7,9,12H,1-3H2
InChIKeyKDBOEHCTURSQNG-UHFFFAOYSA-N
XLogP4.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile 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-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile (CID 43293296) is 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile is N#CC1CCCC1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The InChIKey is KDBOEHCTURSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14/h4-7,9,12H,1-3H2.
What are the key properties of 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile has a molecular weight of 282.21 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 43293296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).