2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile

C14H19NOS — CID 113285865

IUPAC2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1ccc(CSC(C)C(C)C)cc1C#N
InChIInChI=1S/C14H19NOS/c1-10(2)11(3)17-9-12-5-6-14(16-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3
InChIKeyJOVKIHDFRFEKGE-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.84
Rot. Bonds5

About 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile

2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile (PubChem CID 113285865) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
PubChem CID113285865
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1ccc(CSC(C)C(C)C)cc1C#N
InChIInChI=1S/C14H19NOS/c1-10(2)11(3)17-9-12-5-6-14(16-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3
InChIKeyJOVKIHDFRFEKGE-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile (CID 113285865) is 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile is COc1ccc(CSC(C)C(C)C)cc1C#N.
What is the InChIKey of 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is JOVKIHDFRFEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10(2)11(3)17-9-12-5-6-14(16-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3.
What are the key properties of 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile?
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 249.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 113285865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).