4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile

C13H17NO2S — CID 106794411

IUPAC4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)C(C)(C)C)ccc1C#N
InChIInChI=1S/C13H17NO2S/c1-13(2,3)17(15)9-10-5-6-11(8-14)12(7-10)16-4/h5-7H,9H2,1-4H3
InChIKeyPBRAXTCBMYUIBG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.61
Rot. Bonds3

About 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile

4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile (PubChem CID 106794411) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
PubChem CID106794411
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)C(C)(C)C)ccc1C#N
InChIInChI=1S/C13H17NO2S/c1-13(2,3)17(15)9-10-5-6-11(8-14)12(7-10)16-4/h5-7H,9H2,1-4H3
InChIKeyPBRAXTCBMYUIBG-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile (CID 106794411) is 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile is COc1cc(CS(=O)C(C)(C)C)ccc1C#N.
What is the InChIKey of 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile?
The InChIKey is PBRAXTCBMYUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,3)17(15)9-10-5-6-11(8-14)12(7-10)16-4/h5-7H,9H2,1-4H3.
What are the key properties of 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile?
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 106794411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).