4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile

C12H14N2O2S — CID 58133789

IUPAC4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile
SMILESCN(C)/C=C/c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C12H14N2O2S/c1-14(2)7-6-11-5-4-10(9-13)8-12(11)17(3,15)16/h4-8H,1-3H3/b7-6+
InChIKeyWFOMDKBZRZJMKS-VOTSOKGWSA-N
MW250.32 g/mol
LogP1.49
Rot. Bonds3

About 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile

4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile (PubChem CID 58133789) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile
PubChem CID58133789
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile
SMILESCN(C)/C=C/c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C12H14N2O2S/c1-14(2)7-6-11-5-4-10(9-13)8-12(11)17(3,15)16/h4-8H,1-3H3/b7-6+
InChIKeyWFOMDKBZRZJMKS-VOTSOKGWSA-N
XLogP1.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-3-methylsulfonylbenzonitrile
CID 126549297
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575
4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
CID 58032586
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
CID 106441867
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947
3-[2-(dimethylamino)ethenyl]pyridine-4-carbonitrile
CID 53441182
5-cyano-N,2-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106935750
N-(4-cyanophenyl)methanesulfonohydrazide
CID 163198401
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile (CID 58133789) is 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile is CN(C)/C=C/c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile?
The InChIKey is WFOMDKBZRZJMKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-14(2)7-6-11-5-4-10(9-13)8-12(11)17(3,15)16/h4-8H,1-3H3/b7-6+.
What are the key properties of 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile?
4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).