(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile

C8H11NO2S — CID 171845024

IUPAC(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile
SMILESC/C(C#N)=C\C=C(/C)S(C)(=O)=O
InChIInChI=1S/C8H11NO2S/c1-7(6-9)4-5-8(2)12(3,10)11/h4-5H,1-3H3/b7-4+,8-5+
InChIKeyDCVQFQNSMHYCTB-NSLJXJERSA-N
MW185.25 g/mol
LogP1.40
Rot. Bonds2

About (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile

(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile (PubChem CID 171845024) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile
PubChem CID171845024
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile
SMILESC/C(C#N)=C\C=C(/C)S(C)(=O)=O
InChIInChI=1S/C8H11NO2S/c1-7(6-9)4-5-8(2)12(3,10)11/h4-5H,1-3H3/b7-4+,8-5+
InChIKeyDCVQFQNSMHYCTB-NSLJXJERSA-N
XLogP1.40
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile (CID 171845024) is (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile is C/C(C#N)=C\C=C(/C)S(C)(=O)=O.
What is the InChIKey of (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile?
The InChIKey is DCVQFQNSMHYCTB-NSLJXJERSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-7(6-9)4-5-8(2)12(3,10)11/h4-5H,1-3H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile?
(2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile has a molecular weight of 185.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-5-methylsulfonylhexa-2,4-dienenitrile is sourced from PubChem (CID 171845024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).