(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile

C13H15NO3S — CID 124857450

IUPAC(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S/c1-17-9-13(8-14)11(12(13)18(2,15)16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyCSBSUHXWVGSPTO-JHJVBQTASA-N
MW265.33 g/mol
LogP1.35
Rot. Bonds4

About (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile

(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile (PubChem CID 124857450) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
PubChem CID124857450
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S/c1-17-9-13(8-14)11(12(13)18(2,15)16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyCSBSUHXWVGSPTO-JHJVBQTASA-N
XLogP1.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859
(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747761
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994
(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124858641
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412940
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile (CID 124857450) is (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile is COC[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O.
What is the InChIKey of (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
The InChIKey is CSBSUHXWVGSPTO-JHJVBQTASA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-9-13(8-14)11(12(13)18(2,15)16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile?
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile has a molecular weight of 265.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124857450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).