(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile

C18H15NO2S — CID 6117154

IUPAC(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO2S/c1-15-10-12-17(13-11-15)22(20,21)18(14-19)9-5-8-16-6-3-2-4-7-16/h2-13H,1H3/b8-5+,18-9+
InChIKeyRNAXYUYWYNEOJE-HYZSBJHASA-N
MW309.39 g/mol
LogP3.89
Rot. Bonds4

About (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile

(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile (PubChem CID 6117154) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
PubChem CID6117154
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO2S/c1-15-10-12-17(13-11-15)22(20,21)18(14-19)9-5-8-16-6-3-2-4-7-16/h2-13H,1H3/b8-5+,18-9+
InChIKeyRNAXYUYWYNEOJE-HYZSBJHASA-N
XLogP3.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.89
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

(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 97032798
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 734953

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile (CID 6117154) is (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/C=C/c2ccccc2)cc1.
What is the InChIKey of (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The InChIKey is RNAXYUYWYNEOJE-HYZSBJHASA-N. The full InChI is InChI=1S/C18H15NO2S/c1-15-10-12-17(13-11-15)22(20,21)18(14-19)9-5-8-16-6-3-2-4-7-16/h2-13H,1H3/b8-5+,18-9+.
What are the key properties of (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile has a molecular weight of 309.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 6117154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).