3-(3-ethylsulfinylpropoxy)benzonitrile

C12H15NO2S — CID 64692110

IUPAC3-(3-ethylsulfinylpropoxy)benzonitrile
SMILESCCS(=O)CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H15NO2S/c1-2-16(14)8-4-7-15-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyHSFCWIGKYGYHEJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.10
Rot. Bonds6

About 3-(3-ethylsulfinylpropoxy)benzonitrile

3-(3-ethylsulfinylpropoxy)benzonitrile (PubChem CID 64692110) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(3-ethylsulfinylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-ethylsulfinylpropoxy)benzonitrile
PubChem CID64692110
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(3-ethylsulfinylpropoxy)benzonitrile
SMILESCCS(=O)CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H15NO2S/c1-2-16(14)8-4-7-15-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyHSFCWIGKYGYHEJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482
3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
CID 107766998
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfinylpropoxy)benzonitrile?
The IUPAC name of 3-(3-ethylsulfinylpropoxy)benzonitrile (CID 64692110) is 3-(3-ethylsulfinylpropoxy)benzonitrile.
What is the SMILES notation for 3-(3-ethylsulfinylpropoxy)benzonitrile?
The canonical SMILES for 3-(3-ethylsulfinylpropoxy)benzonitrile is CCS(=O)CCCOc1cccc(C#N)c1.
What is the InChIKey of 3-(3-ethylsulfinylpropoxy)benzonitrile?
The InChIKey is HSFCWIGKYGYHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-16(14)8-4-7-15-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 3-(3-ethylsulfinylpropoxy)benzonitrile?
3-(3-ethylsulfinylpropoxy)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 3-(3-ethylsulfinylpropoxy)benzonitrile is sourced from PubChem (CID 64692110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).