4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

C14H18N2O2S — CID 133454895

IUPAC4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCSCC(C)(O)CNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H18N2O2S/c1-10(17)11-4-5-12(7-15)13(6-11)16-8-14(2,18)9-19-3/h4-6,16,18H,8-9H2,1-3H3
InChIKeyKLOCYAPLNJLSQB-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.29
Rot. Bonds6

About 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (PubChem CID 133454895) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
PubChem CID133454895
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCSCC(C)(O)CNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H18N2O2S/c1-10(17)11-4-5-12(7-15)13(6-11)16-8-14(2,18)9-19-3/h4-6,16,18H,8-9H2,1-3H3
InChIKeyKLOCYAPLNJLSQB-UHFFFAOYSA-N
XLogP2.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
1-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
CID 106248210
4-acetyl-2-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]benzonitrile
CID 133458146
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
CID 96528604
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (CID 133454895) is 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is CSCC(C)(O)CNc1cc(C(C)=O)ccc1C#N.
What is the InChIKey of 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The InChIKey is KLOCYAPLNJLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(17)11-4-5-12(7-15)13(6-11)16-8-14(2,18)9-19-3/h4-6,16,18H,8-9H2,1-3H3.
What are the key properties of 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is sourced from PubChem (CID 133454895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).