(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile

C8H9NO2S — CID 143207834

IUPAC(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
SMILESC=C/C=C(/C#N)C(=C)S(C)(=O)=O
InChIInChI=1S/C8H9NO2S/c1-4-5-8(6-9)7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5-
InChIKeyUHDXYWCMXYJWIT-YVMONPNESA-N
MW183.23 g/mol
LogP1.18
Rot. Bonds3

About (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile

(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile (PubChem CID 143207834) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
PubChem CID143207834
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
SMILESC=C/C=C(/C#N)C(=C)S(C)(=O)=O
InChIInChI=1S/C8H9NO2S/c1-4-5-8(6-9)7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5-
InChIKeyUHDXYWCMXYJWIT-YVMONPNESA-N
XLogP1.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.18
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,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
CID 129191714
(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
1,1-dioxo-2H-thiopyran-4-carbonitrile
CID 157227970
2-Ethylsulfonyl-1lambda3-iodacyclohexa-1,3,5-triene-4-carbonitrile
CID 163939730
(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride
CID 142529821

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile?
The IUPAC name of (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile (CID 143207834) is (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile is C=C/C=C(/C#N)C(=C)S(C)(=O)=O.
What is the InChIKey of (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile?
The InChIKey is UHDXYWCMXYJWIT-YVMONPNESA-N. The full InChI is InChI=1S/C8H9NO2S/c1-4-5-8(6-9)7(2)12(3,10)11/h4-5H,1-2H2,3H3/b8-5-.
What are the key properties of (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile?
(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile has a molecular weight of 183.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 143207834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).