2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile

C14H17NO3S — CID 64690712

IUPAC2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCS(=O)C1CCOCC1
InChIInChI=1S/C14H17NO3S/c15-11-12-3-1-2-4-14(12)18-9-10-19(16)13-5-7-17-8-6-13/h1-4,13H,5-10H2
InChIKeyKNMQYZRMYBEPSN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile

2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile (PubChem CID 64690712) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile
PubChem CID64690712
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCS(=O)C1CCOCC1
InChIInChI=1S/C14H17NO3S/c15-11-12-3-1-2-4-14(12)18-9-10-19(16)13-5-7-17-8-6-13/h1-4,13H,5-10H2
InChIKeyKNMQYZRMYBEPSN-UHFFFAOYSA-N
XLogP1.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclopentylmethylsulfinyl)ethoxy]benzonitrile
CID 64698974
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
CID 64692712
2-[2-(4-methoxyphenyl)sulfinylethoxy]benzonitrile
CID 64691895
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile (CID 64690712) is 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile is N#Cc1ccccc1OCCS(=O)C1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile?
The InChIKey is KNMQYZRMYBEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c15-11-12-3-1-2-4-14(12)18-9-10-19(16)13-5-7-17-8-6-13/h1-4,13H,5-10H2.
What are the key properties of 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile?
2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-ylsulfinyl)ethoxy]benzonitrile is sourced from PubChem (CID 64690712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).