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

C14H19NO2S — CID 103825955

IUPAC2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
SMILESCOc1ccc(CS(=O)C(C)C(C)C)cc1C#N
InChIInChI=1S/C14H19NO2S/c1-10(2)11(3)18(16)9-12-5-6-14(17-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3
InChIKeyVHKXAXRUMPXZKL-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.86
Rot. Bonds5

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

2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile (PubChem CID 103825955) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
PubChem CID103825955
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
SMILESCOc1ccc(CS(=O)C(C)C(C)C)cc1C#N
InChIInChI=1S/C14H19NO2S/c1-10(2)11(3)18(16)9-12-5-6-14(17-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3
InChIKeyVHKXAXRUMPXZKL-UHFFFAOYSA-N
XLogP2.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 81187266
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile (CID 103825955) is 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile is COc1ccc(CS(=O)C(C)C(C)C)cc1C#N.
What is the InChIKey of 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile?
The InChIKey is VHKXAXRUMPXZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(2)11(3)18(16)9-12-5-6-14(17-4)13(7-12)8-15/h5-7,10-11H,9H2,1-4H3.
What are the key properties of 2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile?
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 2.86, 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-ylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 103825955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).