(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile

C7H9NO2S — CID 129191714

IUPAC(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
SMILESC=C/C(C#N)=C\CS(C)(=O)=O
InChIInChI=1S/C7H9NO2S/c1-3-7(6-8)4-5-11(2,9)10/h3-4H,1,5H2,2H3/b7-4+
InChIKeyDZWHSGCDVOOTOQ-QPJJXVBHSA-N
MW171.22 g/mol
LogP0.67
Rot. Bonds3

About (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile

(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile (PubChem CID 129191714) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
PubChem CID129191714
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
SMILESC=C/C(C#N)=C\CS(C)(=O)=O
InChIInChI=1S/C7H9NO2S/c1-3-7(6-8)4-5-11(2,9)10/h3-4H,1,5H2,2H3/b7-4+
InChIKeyDZWHSGCDVOOTOQ-QPJJXVBHSA-N
XLogP0.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
CID 118396461
2-(1,1-Dioxothiophen-3-ylidene)propanedinitrile
CID 19360702
(2E)-2-ethylsulfonylpenta-2,4-dienenitrile
CID 20552582
2-Ethylsulfonylpenta-2,4-dienenitrile
CID 57251396
(2Z)-2-ethylsulfonylpenta-2,4-dienenitrile
CID 88726989
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
3-Hexa-2,4-dien-2-ylsulfonylprop-2-enenitrile
CID 123429633
(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
CID 142529820
(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride;ethane
CID 142529833
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
5-Methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
CID 143136271

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile?
The IUPAC name of (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile (CID 129191714) is (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile.
What is the SMILES notation for (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile?
The canonical SMILES for (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile is C=C/C(C#N)=C\CS(C)(=O)=O.
What is the InChIKey of (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile?
The InChIKey is DZWHSGCDVOOTOQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-7(6-8)4-5-11(2,9)10/h3-4H,1,5H2,2H3/b7-4+.
What are the key properties of (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile?
(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile has a molecular weight of 171.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile is sourced from PubChem (CID 129191714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).