2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile

C8H8INO2S — CID 163939730

IUPAC2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile
SMILESCCS(=O)(=O)C1=IC=CC(C#N)=C1
InChIInChI=1S/C8H8INO2S/c1-2-13(11,12)8-5-7(6-10)3-4-9-8/h3-5H,2H2,1H3
InChIKeyRPYQYCUCKMNKIG-UHFFFAOYSA-N
MW309.13 g/mol
LogP1.50
Rot. Bonds2

About 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile

2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile (PubChem CID 163939730) has the molecular formula C8H8INO2S and a molecular weight of 309.13 g/mol. Its IUPAC name is 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile
PubChem CID163939730
Molecular FormulaC8H8INO2S
Molecular Weight309.13 g/mol
Exact Mass308.93
IUPAC Name2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile
SMILESCCS(=O)(=O)C1=IC=CC(C#N)=C1
InChIInChI=1S/C8H8INO2S/c1-2-13(11,12)8-5-7(6-10)3-4-9-8/h3-5H,2H2,1H3
InChIKeyRPYQYCUCKMNKIG-UHFFFAOYSA-N
XLogP1.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile?
The IUPAC name of 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile (CID 163939730) is 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile.
What is the SMILES notation for 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile?
The canonical SMILES for 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile is CCS(=O)(=O)C1=IC=CC(C#N)=C1.
What is the InChIKey of 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile?
The InChIKey is RPYQYCUCKMNKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2S/c1-2-13(11,12)8-5-7(6-10)3-4-9-8/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile?
2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile has a molecular weight of 309.13 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1λ3-iodacyclohexa-1,3,5-triene-4-carbonitrile is sourced from PubChem (CID 163939730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).