2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile

C14H17NOS — CID 114157448

IUPAC2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(OCCC2CCC2)c1C#N
InChIInChI=1S/C14H17NOS/c1-17-14-7-3-6-13(12(14)10-15)16-9-8-11-4-2-5-11/h3,6-7,11H,2,4-5,8-9H2,1H3
InChIKeyPJMVZEMYMURGOD-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.85
Rot. Bonds5

About 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile

2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile (PubChem CID 114157448) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile
PubChem CID114157448
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(OCCC2CCC2)c1C#N
InChIInChI=1S/C14H17NOS/c1-17-14-7-3-6-13(12(14)10-15)16-9-8-11-4-2-5-11/h3,6-7,11H,2,4-5,8-9H2,1H3
InChIKeyPJMVZEMYMURGOD-UHFFFAOYSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
CID 106201482
2-chloro-6-(2-cyclobutylethoxy)benzonitrile
CID 106201553
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
2-chloro-6-(2-cyclohexylethoxy)benzonitrile
CID 114191198
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
2-(2-cyclobutylethoxy)-6-propoxyaniline
CID 106199742
2-(2-cyclopropylethoxy)-6-methylsulfanylbenzenecarboximidamide
CID 114157522
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-fluoro-6-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
CID 79565850
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
1-methyl-2-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidine
CID 23339554

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile (CID 114157448) is 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile is CSc1cccc(OCCC2CCC2)c1C#N.
What is the InChIKey of 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile?
The InChIKey is PJMVZEMYMURGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-17-14-7-3-6-13(12(14)10-15)16-9-8-11-4-2-5-11/h3,6-7,11H,2,4-5,8-9H2,1H3.
What are the key properties of 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile?
2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114157448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).