3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C19H11Cl2NO2S3 — CID 2821258

IUPAC3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2NO2S3/c20-14-1-5-16(6-2-14)26-19-13(9-10-25-19)11-18(12-22)27(23,24)17-7-3-15(21)4-8-17/h1-11H
InChIKeyDVVKEFCCYPULIJ-UHFFFAOYSA-N
MW452.41 g/mol
LogP6.54
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 2821258) has the molecular formula C19H11Cl2NO2S3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID2821258
Molecular FormulaC19H11Cl2NO2S3
Molecular Weight452.41 g/mol
Exact Mass450.93
IUPAC Name3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl2NO2S3/c20-14-1-5-16(6-2-14)26-19-13(9-10-25-19)11-18(12-22)27(23,24)17-7-3-15(21)4-8-17/h1-11H
InChIKeyDVVKEFCCYPULIJ-UHFFFAOYSA-N
XLogP6.54
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 56.54
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 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 2821258) is 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is DVVKEFCCYPULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO2S3/c20-14-1-5-16(6-2-14)26-19-13(9-10-25-19)11-18(12-22)27(23,24)17-7-3-15(21)4-8-17/h1-11H.
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 452.41 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2821258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).