5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile

C14H17ClN2S — CID 103704814

IUPAC5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile
SMILESCCSC1CCC(Nc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H17ClN2S/c1-2-18-13-5-4-12(8-13)17-14-6-3-11(15)7-10(14)9-16/h3,6-7,12-13,17H,2,4-5,8H2,1H3
InChIKeyHOHXQXFKWYCKGV-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.30
Rot. Bonds4

About 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile

5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile (PubChem CID 103704814) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile
PubChem CID103704814
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile
SMILESCCSC1CCC(Nc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H17ClN2S/c1-2-18-13-5-4-12(8-13)17-14-6-3-11(15)7-10(14)9-16/h3,6-7,12-13,17H,2,4-5,8H2,1H3
InChIKeyHOHXQXFKWYCKGV-UHFFFAOYSA-N
XLogP4.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile (CID 103704814) is 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile is CCSC1CCC(Nc2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile?
The InChIKey is HOHXQXFKWYCKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-2-18-13-5-4-12(8-13)17-14-6-3-11(15)7-10(14)9-16/h3,6-7,12-13,17H,2,4-5,8H2,1H3.
What are the key properties of 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile?
5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile has a molecular weight of 280.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 103704814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).