4-(2-propylsulfinylethoxy)benzonitrile

C12H15NO2S — CID 64689863

IUPAC4-(2-propylsulfinylethoxy)benzonitrile
SMILESCCCS(=O)CCOc1ccc(C#N)cc1
InChIInChI=1S/C12H15NO2S/c1-2-8-16(14)9-7-15-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyMBMHNCMFUJVDFJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.10
Rot. Bonds6

About 4-(2-propylsulfinylethoxy)benzonitrile

4-(2-propylsulfinylethoxy)benzonitrile (PubChem CID 64689863) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(2-propylsulfinylethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-propylsulfinylethoxy)benzonitrile
PubChem CID64689863
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-(2-propylsulfinylethoxy)benzonitrile
SMILESCCCS(=O)CCOc1ccc(C#N)cc1
InChIInChI=1S/C12H15NO2S/c1-2-8-16(14)9-7-15-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3
InChIKeyMBMHNCMFUJVDFJ-UHFFFAOYSA-N
XLogP2.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-decoxybenzonitrile
CID 19021371
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 67918663
4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile
CID 54554628
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-(3-cyclopentylsulfinylpropoxy)benzonitrile
CID 64690105
4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
CID 64690860
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303

Frequently Asked Questions

What is the IUPAC name of 4-(2-propylsulfinylethoxy)benzonitrile?
The IUPAC name of 4-(2-propylsulfinylethoxy)benzonitrile (CID 64689863) is 4-(2-propylsulfinylethoxy)benzonitrile.
What is the SMILES notation for 4-(2-propylsulfinylethoxy)benzonitrile?
The canonical SMILES for 4-(2-propylsulfinylethoxy)benzonitrile is CCCS(=O)CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-propylsulfinylethoxy)benzonitrile?
The InChIKey is MBMHNCMFUJVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-8-16(14)9-7-15-12-5-3-11(10-13)4-6-12/h3-6H,2,7-9H2,1H3.
What are the key properties of 4-(2-propylsulfinylethoxy)benzonitrile?
4-(2-propylsulfinylethoxy)benzonitrile has a molecular weight of 237.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylsulfinylethoxy)benzonitrile is sourced from PubChem (CID 64689863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).