2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile

C13H14BrNS — CID 43293282

IUPAC2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ccccc1Br
InChIInChI=1S/C13H14BrNS/c14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15/h2,4,6,8,10,12H,1,3,5,7H2
InChIKeyOGSPCXRMNBZJDR-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.62
Rot. Bonds2

About 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile

2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 43293282) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID43293282
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ccccc1Br
InChIInChI=1S/C13H14BrNS/c14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15/h2,4,6,8,10,12H,1,3,5,7H2
InChIKeyOGSPCXRMNBZJDR-UHFFFAOYSA-N
XLogP4.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromophenyl)sulfanylcyclohexane-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-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile (CID 43293282) is 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile is N#CC1CCCCC1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is OGSPCXRMNBZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15/h2,4,6,8,10,12H,1,3,5,7H2.
What are the key properties of 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile?
2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 296.23 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).