2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile

C16H22N2OS — CID 116634724

IUPAC2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
SMILESCCSc1cccc(N2CCCCCC2CO)c1C#N
InChIInChI=1S/C16H22N2OS/c1-2-20-16-9-6-8-15(14(16)11-17)18-10-5-3-4-7-13(18)12-19/h6,8-9,13,19H,2-5,7,10,12H2,1H3
InChIKeyWXEWKKKHTNCUMJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.41
Rot. Bonds4

About 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile

2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile (PubChem CID 116634724) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
PubChem CID116634724
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
SMILESCCSc1cccc(N2CCCCCC2CO)c1C#N
InChIInChI=1S/C16H22N2OS/c1-2-20-16-9-6-8-15(14(16)11-17)18-10-5-3-4-7-13(18)12-19/h6,8-9,13,19H,2-5,7,10,12H2,1H3
InChIKeyWXEWKKKHTNCUMJ-UHFFFAOYSA-N
XLogP3.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102883409
1-[2-fluoro-6-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 116635301
2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
CID 116634711
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
CID 116634705
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440
[1-(2,6-diethylphenyl)piperidin-2-yl]methanol
CID 117027992
1-(2-cyano-3-ethylsulfanylphenyl)pyrrole-2-carbonitrile
CID 114650795
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693
3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
CID 114880128
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 113385847

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile (CID 116634724) is 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile is CCSc1cccc(N2CCCCCC2CO)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile?
The InChIKey is WXEWKKKHTNCUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-20-16-9-6-8-15(14(16)11-17)18-10-5-3-4-7-13(18)12-19/h6,8-9,13,19H,2-5,7,10,12H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile?
2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile has a molecular weight of 290.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile is sourced from PubChem (CID 116634724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).