2-(2-phenoxyethylsulfanylmethyl)benzonitrile

C16H15NOS — CID 112777188

IUPAC2-(2-phenoxyethylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSCCOc1ccccc1
InChIInChI=1S/C16H15NOS/c17-12-14-6-4-5-7-15(14)13-19-11-10-18-16-8-2-1-3-9-16/h1-9H,10-11,13H2
InChIKeyLUJRKEIITMEVNU-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.87
Rot. Bonds6

About 2-(2-phenoxyethylsulfanylmethyl)benzonitrile

2-(2-phenoxyethylsulfanylmethyl)benzonitrile (PubChem CID 112777188) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanylmethyl)benzonitrile
PubChem CID112777188
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(2-phenoxyethylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSCCOc1ccccc1
InChIInChI=1S/C16H15NOS/c17-12-14-6-4-5-7-15(14)13-19-11-10-18-16-8-2-1-3-9-16/h1-9H,10-11,13H2
InChIKeyLUJRKEIITMEVNU-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(2-phenoxyethylsulfanylmethyl)benzonitrile (CID 112777188) is 2-(2-phenoxyethylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-phenoxyethylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(2-phenoxyethylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSCCOc1ccccc1.
What is the InChIKey of 2-(2-phenoxyethylsulfanylmethyl)benzonitrile?
The InChIKey is LUJRKEIITMEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c17-12-14-6-4-5-7-15(14)13-19-11-10-18-16-8-2-1-3-9-16/h1-9H,10-11,13H2.
What are the key properties of 2-(2-phenoxyethylsulfanylmethyl)benzonitrile?
2-(2-phenoxyethylsulfanylmethyl)benzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 112777188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).