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(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C15H19NO3S — CID 129412994

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1
InChIInChI=1S/C15H19NO3S/c1-4-11-5-7-12(8-6-11)13-14(20(3,17)18)15(13,9-16)10-19-2/h5-8,13-14H,4,10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyBMQOUGUGTFEICB-ZNMIVQPWSA-N
MW293.39 g/mol
LogP1.92
Rot. Bonds5

About (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 129412994) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID129412994
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1
InChIInChI=1S/C15H19NO3S/c1-4-11-5-7-12(8-6-11)13-14(20(3,17)18)15(13,9-16)10-19-2/h5-8,13-14H,4,10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyBMQOUGUGTFEICB-ZNMIVQPWSA-N
XLogP1.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 129412994) is (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1.
What is the InChIKey of (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is BMQOUGUGTFEICB-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-4-11-5-7-12(8-6-11)13-14(20(3,17)18)15(13,9-16)10-19-2/h5-8,13-14H,4,10H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 129412994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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