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

C12H12BrNS — CID 43293288

IUPAC2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Sc1ccccc1Br
InChIInChI=1S/C12H12BrNS/c13-10-5-1-2-6-12(10)15-11-7-3-4-9(11)8-14/h1-2,5-6,9,11H,3-4,7H2
InChIKeyQCHQNIRCBSHKGT-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.23
Rot. Bonds2

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

2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile (PubChem CID 43293288) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile
PubChem CID43293288
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Sc1ccccc1Br
InChIInChI=1S/C12H12BrNS/c13-10-5-1-2-6-12(10)15-11-7-3-4-9(11)8-14/h1-2,5-6,9,11H,3-4,7H2
InChIKeyQCHQNIRCBSHKGT-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile (CID 43293288) is 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile is N#CC1CCCC1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
The InChIKey is QCHQNIRCBSHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c13-10-5-1-2-6-12(10)15-11-7-3-4-9(11)8-14/h1-2,5-6,9,11H,3-4,7H2.
What are the key properties of 2-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile?
2-(2-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-(2-bromophenyl)sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 43293288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).