3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile

C14H17NOS — CID 64535795

IUPAC3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile
SMILESN#CC(CSC1CCOCC1)c1ccccc1
InChIInChI=1S/C14H17NOS/c15-10-13(12-4-2-1-3-5-12)11-17-14-6-8-16-9-7-14/h1-5,13-14H,6-9,11H2
InChIKeyZZNZXKAWCJMECB-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.21
Rot. Bonds4

About 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile

3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile (PubChem CID 64535795) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile
PubChem CID64535795
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile
SMILESN#CC(CSC1CCOCC1)c1ccccc1
InChIInChI=1S/C14H17NOS/c15-10-13(12-4-2-1-3-5-12)11-17-14-6-8-16-9-7-14/h1-5,13-14H,6-9,11H2
InChIKeyZZNZXKAWCJMECB-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile?
The IUPAC name of 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile (CID 64535795) is 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile is N#CC(CSC1CCOCC1)c1ccccc1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile?
The InChIKey is ZZNZXKAWCJMECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c15-10-13(12-4-2-1-3-5-12)11-17-14-6-8-16-9-7-14/h1-5,13-14H,6-9,11H2.
What are the key properties of 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile?
3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile has a molecular weight of 247.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanyl)-2-phenylpropanenitrile is sourced from PubChem (CID 64535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).