2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile

C13H21NO2S — CID 64690721

IUPAC2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)C1CCOCC1
InChIInChI=1S/C13H21NO2S/c14-10-11-4-2-1-3-5-13(11)17(15)12-6-8-16-9-7-12/h11-13H,1-9H2
InChIKeyCYWSGMOHAFYSJO-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.39
Rot. Bonds2

About 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile

2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile (PubChem CID 64690721) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile
PubChem CID64690721
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)C1CCOCC1
InChIInChI=1S/C13H21NO2S/c14-10-11-4-2-1-3-5-13(11)17(15)12-6-8-16-9-7-12/h11-13H,1-9H2
InChIKeyCYWSGMOHAFYSJO-UHFFFAOYSA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile (CID 64690721) is 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1S(=O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile?
The InChIKey is CYWSGMOHAFYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c14-10-11-4-2-1-3-5-13(11)17(15)12-6-8-16-9-7-12/h11-13H,1-9H2.
What are the key properties of 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile?
2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile has a molecular weight of 255.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 64690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).