2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile

C7H11NO3S — CID 22618581

IUPAC2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC1CC1(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO3S/c1-3-11-6-4-7(6,5-8)12(2,9)10/h6H,3-4H2,1-2H3
InChIKeyOLKOEAMPAGBHBX-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.10
Rot. Bonds3

About 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile

2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 22618581) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID22618581
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC1CC1(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO3S/c1-3-11-6-4-7(6,5-8)12(2,9)10/h6H,3-4H2,1-2H3
InChIKeyOLKOEAMPAGBHBX-UHFFFAOYSA-N
XLogP0.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile (CID 22618581) is 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile is CCOC1CC1(C#N)S(C)(=O)=O.
What is the InChIKey of 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is OLKOEAMPAGBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-3-11-6-4-7(6,5-8)12(2,9)10/h6H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile?
2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 22618581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).