(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile

C15H19NO3S — CID 124858641

IUPAC(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCCOC[C@@]1(C#N)[C@H](S(=O)(=O)CC)[C@@H]1c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-3-19-11-15(10-16)13(12-8-6-5-7-9-12)14(15)20(17,18)4-2/h5-9,13-14H,3-4,11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyQFYHMZXVQMCWOH-RRFJBIMHSA-N
MW293.39 g/mol
LogP2.13
Rot. Bonds6

About (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile

(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile (PubChem CID 124858641) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
PubChem CID124858641
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCCOC[C@@]1(C#N)[C@H](S(=O)(=O)CC)[C@@H]1c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-3-19-11-15(10-16)13(12-8-6-5-7-9-12)14(15)20(17,18)4-2/h5-9,13-14H,3-4,11H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyQFYHMZXVQMCWOH-RRFJBIMHSA-N
XLogP2.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181
(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102569445
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile (CID 124858641) is (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile is CCOC[C@@]1(C#N)[C@H](S(=O)(=O)CC)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The InChIKey is QFYHMZXVQMCWOH-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-19-11-15(10-16)13(12-8-6-5-7-9-12)14(15)20(17,18)4-2/h5-9,13-14H,3-4,11H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124858641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).