2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile

C11H13NO3S — CID 43806985

IUPAC2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
SMILESCC(C#N)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO3S/c1-9(7-12)8-15-10-4-3-5-11(6-10)16(2,13)14/h3-6,9H,8H2,1-2H3
InChIKeyYVMOSDBMFOJZEE-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.63
Rot. Bonds4

About 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile

2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile (PubChem CID 43806985) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
PubChem CID43806985
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
SMILESCC(C#N)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO3S/c1-9(7-12)8-15-10-4-3-5-11(6-10)16(2,13)14/h3-6,9H,8H2,1-2H3
InChIKeyYVMOSDBMFOJZEE-UHFFFAOYSA-N
XLogP1.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
CID 63029623
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
(1R)-1-(2-fluorophenyl)-2-(3-methylsulfonylphenoxy)ethanol
CID 97243469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile?
The IUPAC name of 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile (CID 43806985) is 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile.
What is the SMILES notation for 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile?
The canonical SMILES for 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile is CC(C#N)COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile?
The InChIKey is YVMOSDBMFOJZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9(7-12)8-15-10-4-3-5-11(6-10)16(2,13)14/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile?
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile has a molecular weight of 239.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile is sourced from PubChem (CID 43806985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).