cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile

C9H15NO3S — CID 99998668

IUPACcis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)CC
InChIInChI=1S/C9H15NO3S/c1-3-13-7-9(6-10)5-8(9)14(11,12)4-2/h8H,3-5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyIURFYNBUSAYJOF-DTWKUNHWSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds5

About cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile

cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile (PubChem CID 99998668) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile
PubChem CID99998668
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namecis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)CC
InChIInChI=1S/C9H15NO3S/c1-3-13-7-9(6-10)5-8(9)14(11,12)4-2/h8H,3-5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyIURFYNBUSAYJOF-DTWKUNHWSA-N
XLogP0.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile (CID 99998668) is cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile is CCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)CC.
What is the InChIKey of cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is IURFYNBUSAYJOF-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-13-7-9(6-10)5-8(9)14(11,12)4-2/h8H,3-5,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile?
cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 99998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).