2-propan-2-ylsulfonylcycloheptane-1-carbonitrile

C11H19NO2S — CID 64690198

IUPAC2-propan-2-ylsulfonylcycloheptane-1-carbonitrile
SMILESCC(C)S(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NO2S/c1-9(2)15(13,14)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyQZUFVZYFNSKTDD-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.28
Rot. Bonds2

About 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile

2-propan-2-ylsulfonylcycloheptane-1-carbonitrile (PubChem CID 64690198) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfonylcycloheptane-1-carbonitrile
PubChem CID64690198
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-propan-2-ylsulfonylcycloheptane-1-carbonitrile
SMILESCC(C)S(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C11H19NO2S/c1-9(2)15(13,14)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3
InChIKeyQZUFVZYFNSKTDD-UHFFFAOYSA-N
XLogP2.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile?
The IUPAC name of 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile (CID 64690198) is 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile is CC(C)S(=O)(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile?
The InChIKey is QZUFVZYFNSKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-9(2)15(13,14)11-7-5-3-4-6-10(11)8-12/h9-11H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile?
2-propan-2-ylsulfonylcycloheptane-1-carbonitrile has a molecular weight of 229.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64690198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).