4-(oxan-4-ylsulfinylmethyl)benzonitrile

C13H15NO2S — CID 64690523

IUPAC4-(oxan-4-ylsulfinylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H15NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-8,10H2
InChIKeyJXDBKBBJUXWHMH-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.99
Rot. Bonds3

About 4-(oxan-4-ylsulfinylmethyl)benzonitrile

4-(oxan-4-ylsulfinylmethyl)benzonitrile (PubChem CID 64690523) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxan-4-ylsulfinylmethyl)benzonitrile
PubChem CID64690523
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name4-(oxan-4-ylsulfinylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H15NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-8,10H2
InChIKeyJXDBKBBJUXWHMH-UHFFFAOYSA-N
XLogP1.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
3-(cyclopentylsulfinylmethyl)benzonitrile
CID 63791036
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168908
4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
CID 97169893
2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile
CID 64690712
3-chloro-4-(cyclohexylsulfinylmethyl)benzonitrile
CID 102670554
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
CID 79491780
4-(oxan-4-ylamino)benzonitrile
CID 43608433
4-(3-cyclopentylsulfinylpropoxy)benzonitrile
CID 64690105
2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile
CID 166288201

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylsulfinylmethyl)benzonitrile?
The IUPAC name of 4-(oxan-4-ylsulfinylmethyl)benzonitrile (CID 64690523) is 4-(oxan-4-ylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 4-(oxan-4-ylsulfinylmethyl)benzonitrile?
The canonical SMILES for 4-(oxan-4-ylsulfinylmethyl)benzonitrile is N#Cc1ccc(CS(=O)C2CCOCC2)cc1.
What is the InChIKey of 4-(oxan-4-ylsulfinylmethyl)benzonitrile?
The InChIKey is JXDBKBBJUXWHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-9-11-1-3-12(4-2-11)10-17(15)13-5-7-16-8-6-13/h1-4,13H,5-8,10H2.
What are the key properties of 4-(oxan-4-ylsulfinylmethyl)benzonitrile?
4-(oxan-4-ylsulfinylmethyl)benzonitrile has a molecular weight of 249.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 64690523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).