3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile

C11H11NO3S — CID 54000449

IUPAC3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccccc1C=C(C#N)S(C)(=O)=O
InChIInChI=1S/C11H11NO3S/c1-15-11-6-4-3-5-9(11)7-10(8-12)16(2,13)14/h3-7H,1-2H3
InChIKeyKLEXLMTULWNCDO-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.60
Rot. Bonds3

About 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile

3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 54000449) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
PubChem CID54000449
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccccc1C=C(C#N)S(C)(=O)=O
InChIInChI=1S/C11H11NO3S/c1-15-11-6-4-3-5-9(11)7-10(8-12)16(2,13)14/h3-7H,1-2H3
InChIKeyKLEXLMTULWNCDO-UHFFFAOYSA-N
XLogP1.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
(E)-1-cyano-N-(2,4-dimethylphenyl)-2-(2-methoxyphenyl)ethenesulfonamide
CID 25052640
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
hydroxy-[(2-methoxyphenyl)methylidene]-methyl-oxo-λ6-sulfane
CID 91116742
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
CID 2741455
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(Z)-1-cyano-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68941943

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile (CID 54000449) is 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile is COc1ccccc1C=C(C#N)S(C)(=O)=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is KLEXLMTULWNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-11-6-4-3-5-9(11)7-10(8-12)16(2,13)14/h3-7H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile?
3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 237.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 54000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).