3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile

C15H19NO3S — CID 64690725

IUPAC3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCS(=O)C2CCOCC2)c1
InChIInChI=1S/C15H19NO3S/c16-12-13-3-1-4-14(11-13)19-7-2-10-20(17)15-5-8-18-9-6-15/h1,3-4,11,15H,2,5-10H2
InChIKeyRITWZUSJZYPLAC-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds6

About 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile

3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile (PubChem CID 64690725) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
PubChem CID64690725
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCS(=O)C2CCOCC2)c1
InChIInChI=1S/C15H19NO3S/c16-12-13-3-1-4-14(11-13)19-7-2-10-20(17)15-5-8-18-9-6-15/h1,3-4,11,15H,2,5-10H2
InChIKeyRITWZUSJZYPLAC-UHFFFAOYSA-N
XLogP2.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile (CID 64690725) is 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile is N#Cc1cccc(OCCCS(=O)C2CCOCC2)c1.
What is the InChIKey of 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile?
The InChIKey is RITWZUSJZYPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c16-12-13-3-1-4-14(11-13)19-7-2-10-20(17)15-5-8-18-9-6-15/h1,3-4,11,15H,2,5-10H2.
What are the key properties of 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile?
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile has a molecular weight of 293.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile is sourced from PubChem (CID 64690725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).