1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile

C13H14BrNS — CID 79678874

IUPAC1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile
SMILESCC1CCCC1(C#N)Sc1ccccc1Br
InChIInChI=1S/C13H14BrNS/c1-10-5-4-8-13(10,9-15)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyQLMCRTHYPOEORU-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.62
Rot. Bonds2

About 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile

1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile (PubChem CID 79678874) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile
PubChem CID79678874
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile
SMILESCC1CCCC1(C#N)Sc1ccccc1Br
InChIInChI=1S/C13H14BrNS/c1-10-5-4-8-13(10,9-15)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyQLMCRTHYPOEORU-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile (CID 79678874) is 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile is CC1CCCC1(C#N)Sc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile?
The InChIKey is QLMCRTHYPOEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-10-5-4-8-13(10,9-15)16-12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile?
1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-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 1-(2-bromophenyl)sulfanyl-2-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79678874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).