2-(oxan-4-ylsulfanylmethyl)benzonitrile

C13H15NOS — CID 62995538

IUPAC2-(oxan-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSC1CCOCC1
InChIInChI=1S/C13H15NOS/c14-9-11-3-1-2-4-12(11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2
InChIKeyZVUXMLZMBBIGEP-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.97
Rot. Bonds3

About 2-(oxan-4-ylsulfanylmethyl)benzonitrile

2-(oxan-4-ylsulfanylmethyl)benzonitrile (PubChem CID 62995538) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)benzonitrile
PubChem CID62995538
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-(oxan-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSC1CCOCC1
InChIInChI=1S/C13H15NOS/c14-9-11-3-1-2-4-12(11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2
InChIKeyZVUXMLZMBBIGEP-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)benzonitrile (CID 62995538) is 2-(oxan-4-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)benzonitrile?
The InChIKey is ZVUXMLZMBBIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-9-11-3-1-2-4-12(11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2.
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)benzonitrile?
2-(oxan-4-ylsulfanylmethyl)benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 62995538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).