3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile

C14H17NO3S — CID 64692674

IUPAC3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H17NO3S/c15-9-6-14(12-4-2-1-3-5-12)19(16,17)13-7-10-18-11-8-13/h1-5,13-14H,6-8,10-11H2
InChIKeyITOJXXQKCJFUOH-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.24
Rot. Bonds4

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

3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile (PubChem CID 64692674) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile
PubChem CID64692674
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H17NO3S/c15-9-6-14(12-4-2-1-3-5-12)19(16,17)13-7-10-18-11-8-13/h1-5,13-14H,6-8,10-11H2
InChIKeyITOJXXQKCJFUOH-UHFFFAOYSA-N
XLogP2.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile?
The IUPAC name of 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile (CID 64692674) is 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile is N#CCC(c1ccccc1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile?
The InChIKey is ITOJXXQKCJFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c15-9-6-14(12-4-2-1-3-5-12)19(16,17)13-7-10-18-11-8-13/h1-5,13-14H,6-8,10-11H2.
What are the key properties of 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile?
3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile has a molecular weight of 279.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfonyl)-3-phenylpropanenitrile is sourced from PubChem (CID 64692674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).