4-(2-methylsulfonylethenyl)isoquinoline

C12H11NO2S — CID 71427427

IUPAC4-(2-methylsulfonylethenyl)isoquinoline
SMILESCS(=O)(=O)C=Cc1cncc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-16(14,15)7-6-11-9-13-8-10-4-2-3-5-12(10)11/h2-9H,1H3
InChIKeyTVOKCVSHBSVLTF-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.25
Rot. Bonds2

About 4-(2-methylsulfonylethenyl)isoquinoline

4-(2-methylsulfonylethenyl)isoquinoline (PubChem CID 71427427) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(2-methylsulfonylethenyl)isoquinoline.

Molecular Properties

Compound Name4-(2-methylsulfonylethenyl)isoquinoline
PubChem CID71427427
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-(2-methylsulfonylethenyl)isoquinoline
SMILESCS(=O)(=O)C=Cc1cncc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-16(14,15)7-6-11-9-13-8-10-4-2-3-5-12(10)11/h2-9H,1H3
InChIKeyTVOKCVSHBSVLTF-UHFFFAOYSA-N
XLogP2.25
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethenyl)isoquinoline?
The IUPAC name of 4-(2-methylsulfonylethenyl)isoquinoline (CID 71427427) is 4-(2-methylsulfonylethenyl)isoquinoline.
What is the SMILES notation for 4-(2-methylsulfonylethenyl)isoquinoline?
The canonical SMILES for 4-(2-methylsulfonylethenyl)isoquinoline is CS(=O)(=O)C=Cc1cncc2ccccc12.
What is the InChIKey of 4-(2-methylsulfonylethenyl)isoquinoline?
The InChIKey is TVOKCVSHBSVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-16(14,15)7-6-11-9-13-8-10-4-2-3-5-12(10)11/h2-9H,1H3.
What are the key properties of 4-(2-methylsulfonylethenyl)isoquinoline?
4-(2-methylsulfonylethenyl)isoquinoline has a molecular weight of 233.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethenyl)isoquinoline is sourced from PubChem (CID 71427427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).