2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile

C14H19NOS — CID 113385649

IUPAC2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCSc1cccc(OC(C)(C)CC)c1C#N
InChIInChI=1S/C14H19NOS/c1-5-14(3,4)16-12-8-7-9-13(17-6-2)11(12)10-15/h7-9H,5-6H2,1-4H3
InChIKeyUXLOMHSWBYNJSG-UHFFFAOYSA-N
MW249.38 g/mol
LogP4.24
Rot. Bonds5

About 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile

2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile (PubChem CID 113385649) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
PubChem CID113385649
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCSc1cccc(OC(C)(C)CC)c1C#N
InChIInChI=1S/C14H19NOS/c1-5-14(3,4)16-12-8-7-9-13(17-6-2)11(12)10-15/h7-9H,5-6H2,1-4H3
InChIKeyUXLOMHSWBYNJSG-UHFFFAOYSA-N
XLogP4.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile (CID 113385649) is 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile is CCSc1cccc(OC(C)(C)CC)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile?
The InChIKey is UXLOMHSWBYNJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-5-14(3,4)16-12-8-7-9-13(17-6-2)11(12)10-15/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile?
2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile has a molecular weight of 249.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2-methylbutan-2-yloxy)benzonitrile is sourced from PubChem (CID 113385649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).