2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

C15H22N2OS — CID 106171261

IUPAC2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCSc1cccc(NC(C)(CC)CCO)c1C#N
InChIInChI=1S/C15H22N2OS/c1-4-15(3,9-10-18)17-13-7-6-8-14(19-5-2)12(13)11-16/h6-8,17-18H,4-5,9-10H2,1-3H3
InChIKeyPFKJEOWXIMSNHD-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.63
Rot. Bonds7

About 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (PubChem CID 106171261) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
PubChem CID106171261
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCSc1cccc(NC(C)(CC)CCO)c1C#N
InChIInChI=1S/C15H22N2OS/c1-4-15(3,9-10-18)17-13-7-6-8-14(19-5-2)12(13)11-16/h6-8,17-18H,4-5,9-10H2,1-3H3
InChIKeyPFKJEOWXIMSNHD-UHFFFAOYSA-N
XLogP3.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 103768337
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
CID 113385649
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-[(1-hydroxy-3-methylpentan-3-yl)amino]-N-methylbenzenesulfonamide
CID 106171730

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (CID 106171261) is 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is CCSc1cccc(NC(C)(CC)CCO)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The InChIKey is PFKJEOWXIMSNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-15(3,9-10-18)17-13-7-6-8-14(19-5-2)12(13)11-16/h6-8,17-18H,4-5,9-10H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile has a molecular weight of 278.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 106171261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).