(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile

C10H13NO2S — CID 142853679

IUPAC(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)S(=O)(=O)CCC
InChIInChI=1S/C10H13NO2S/c1-4-6-10(9(3)8-11)14(12,13)7-5-2/h4,6H,1,3,5,7H2,2H3/b10-6+
InChIKeyCQXCNEWUJJWBEJ-UXBLZVDNSA-N
MW211.29 g/mol
LogP1.96
Rot. Bonds5

About (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile

(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile (PubChem CID 142853679) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
PubChem CID142853679
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)S(=O)(=O)CCC
InChIInChI=1S/C10H13NO2S/c1-4-6-10(9(3)8-11)14(12,13)7-5-2/h4,6H,1,3,5,7H2,2H3/b10-6+
InChIKeyCQXCNEWUJJWBEJ-UXBLZVDNSA-N
XLogP1.96
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.96
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
5-Ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
CID 134449046
Propanedinitrile, (2,6-dimethyl-1,1-dioxido-4H-thiopyran-4-ylidene)-
CID 10036396
(E)-5-methylsulfonylpent-2-enenitrile
CID 90046782
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
5-Methylsulfonylpent-2-enenitrile
CID 123383624
(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
CID 129191714
2-(1,1-Dioxo-2,3-dihydrothiopyran-4-ylidene)acetonitrile
CID 140261946
(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene
CID 142012275
5-Methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
CID 143136271
(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
CID 143207834

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile (CID 142853679) is (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile is C=C/C=C(\C(=C)C#N)S(=O)(=O)CCC.
What is the InChIKey of (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile?
The InChIKey is CQXCNEWUJJWBEJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-4-6-10(9(3)8-11)14(12,13)7-5-2/h4,6H,1,3,5,7H2,2H3/b10-6+.
What are the key properties of (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile?
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile has a molecular weight of 211.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile is sourced from PubChem (CID 142853679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).