(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile

C21H17NO2S3 — CID 70334812

IUPAC(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile
SMILESCSc1ccsc1-c1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17NO2S3/c1-15-3-9-18(10-4-15)27(23,24)19(14-22)13-16-5-7-17(8-6-16)21-20(25-2)11-12-26-21/h3-13H,1-2H3/b19-13+
InChIKeyWHPCOUJLCLKPPN-CPNJWEJPSA-N
MW411.57 g/mol
LogP5.78
Rot. Bonds5

About (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile

(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile (PubChem CID 70334812) has the molecular formula C21H17NO2S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile
PubChem CID70334812
Molecular FormulaC21H17NO2S3
Molecular Weight411.57 g/mol
Exact Mass411.04
IUPAC Name(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile
SMILESCSc1ccsc1-c1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17NO2S3/c1-15-3-9-18(10-4-15)27(23,24)19(14-22)13-16-5-7-17(8-6-16)21-20(25-2)11-12-26-21/h3-13H,1-2H3/b19-13+
InChIKeyWHPCOUJLCLKPPN-CPNJWEJPSA-N
XLogP5.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile (CID 70334812) is (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile is CSc1ccsc1-c1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is WHPCOUJLCLKPPN-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H17NO2S3/c1-15-3-9-18(10-4-15)27(23,24)19(14-22)13-16-5-7-17(8-6-16)21-20(25-2)11-12-26-21/h3-13H,1-2H3/b19-13+.
What are the key properties of (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile?
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 411.57 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)sulfonyl-3-[4-(3-methylsulfanylthiophen-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 70334812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).