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

C14H17NOS — CID 62994831

IUPAC3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile
SMILESN#CCC(SC1CCOCC1)c1ccccc1
InChIInChI=1S/C14H17NOS/c15-9-6-14(12-4-2-1-3-5-12)17-13-7-10-16-11-8-13/h1-5,13-14H,6-8,10-11H2
InChIKeyVJMODLKCBGJABU-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.55
Rot. Bonds4

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

3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile (PubChem CID 62994831) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile
PubChem CID62994831
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile
SMILESN#CCC(SC1CCOCC1)c1ccccc1
InChIInChI=1S/C14H17NOS/c15-9-6-14(12-4-2-1-3-5-12)17-13-7-10-16-11-8-13/h1-5,13-14H,6-8,10-11H2
InChIKeyVJMODLKCBGJABU-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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)-3-phenylpropanenitrile?
The IUPAC name of 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile (CID 62994831) is 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile is N#CCC(SC1CCOCC1)c1ccccc1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile?
The InChIKey is VJMODLKCBGJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c15-9-6-14(12-4-2-1-3-5-12)17-13-7-10-16-11-8-13/h1-5,13-14H,6-8,10-11H2.
What are the key properties of 3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile?
3-(oxan-4-ylsulfanyl)-3-phenylpropanenitrile has a molecular weight of 247.36 g/mol, XLogP of 3.55, 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)-3-phenylpropanenitrile is sourced from PubChem (CID 62994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).