2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile

C13H15ClN2S — CID 114121558

IUPAC2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile
SMILESCSC1CCCC1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C13H15ClN2S/c1-17-13-7-3-6-12(13)16-11-5-2-4-10(14)9(11)8-15/h2,4-5,12-13,16H,3,6-7H2,1H3
InChIKeySGJSDDWAFCISCL-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile

2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile (PubChem CID 114121558) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile
PubChem CID114121558
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile
SMILESCSC1CCCC1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C13H15ClN2S/c1-17-13-7-3-6-12(13)16-11-5-2-4-10(14)9(11)8-15/h2,4-5,12-13,16H,3,6-7H2,1H3
InChIKeySGJSDDWAFCISCL-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-aminocyclopentyl)amino]-6-chlorobenzonitrile
CID 63252046
2-[(2-aminocycloheptyl)amino]-6-chlorobenzonitrile
CID 63258366
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
CID 114123762
2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
CID 62497668
2-methyl-3-N-(2-methylsulfanylcyclohexyl)benzene-1,3-diamine
CID 114122381
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
CID 103703350
2-(2-chloroanilino)cyclopentane-1-carbonitrile
CID 62741656
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
N-[(3-chloro-2-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103761966
2-(2-bromo-3-chloroanilino)cyclopentane-1-carbonitrile
CID 103479056
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-methyl-6-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 107803664

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile (CID 114121558) is 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile is CSC1CCCC1Nc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile?
The InChIKey is SGJSDDWAFCISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-17-13-7-3-6-12(13)16-11-5-2-4-10(14)9(11)8-15/h2,4-5,12-13,16H,3,6-7H2,1H3.
What are the key properties of 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile?
2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile has a molecular weight of 266.80 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methylsulfanylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 114121558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).