2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile

C13H15NOS — CID 106201482

IUPAC2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(OCCC2CC2)c1C#N
InChIInChI=1S/C13H15NOS/c1-16-13-4-2-3-12(11(13)9-14)15-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3
InChIKeyKJQXCFVTXOLPAM-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.46
Rot. Bonds5

About 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile

2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile (PubChem CID 106201482) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
PubChem CID106201482
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(OCCC2CC2)c1C#N
InChIInChI=1S/C13H15NOS/c1-16-13-4-2-3-12(11(13)9-14)15-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3
InChIKeyKJQXCFVTXOLPAM-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile
CID 114157448
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
2-chloro-6-(2-cyclobutylethoxy)benzonitrile
CID 106201553
2-chloro-6-(2-cyclohexylethoxy)benzonitrile
CID 114191198
2-(2-cyclopropylethoxy)-6-methylsulfanylbenzenecarboximidamide
CID 114157522
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
4-(2-cyclopropylethoxy)naphthalene-1-carbonitrile
CID 106201503
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
(1R)-1-[2-(2-cyclopropylethoxy)-6-methoxyphenyl]ethanamine
CID 114157550
2-fluoro-6-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
CID 79565850

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile (CID 106201482) is 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile is CSc1cccc(OCCC2CC2)c1C#N.
What is the InChIKey of 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile?
The InChIKey is KJQXCFVTXOLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-16-13-4-2-3-12(11(13)9-14)15-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3.
What are the key properties of 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile?
2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106201482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).