2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C14H17NO3S — CID 102570047

IUPAC2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc(C2C(S(C)(=O)=O)C2(C#N)CO)cc1
InChIInChI=1S/C14H17NO3S/c1-3-10-4-6-11(7-5-10)12-13(19(2,17)18)14(12,8-15)9-16/h4-7,12-13,16H,3,9H2,1-2H3
InChIKeyNBEMGHPOFWBOJO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.26
Rot. Bonds4

About 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 102570047) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID102570047
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc(C2C(S(C)(=O)=O)C2(C#N)CO)cc1
InChIInChI=1S/C14H17NO3S/c1-3-10-4-6-11(7-5-10)12-13(19(2,17)18)14(12,8-15)9-16/h4-7,12-13,16H,3,9H2,1-2H3
InChIKeyNBEMGHPOFWBOJO-UHFFFAOYSA-N
XLogP1.26
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(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
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124748170
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 102570047) is 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is CCc1ccc(C2C(S(C)(=O)=O)C2(C#N)CO)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is NBEMGHPOFWBOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-10-4-6-11(7-5-10)12-13(19(2,17)18)14(12,8-15)9-16/h4-7,12-13,16H,3,9H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102570047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).