1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile

C13H13Cl2NO2S — CID 64998191

IUPAC1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3
InChIKeyKTKRCFOIWOVFEB-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.85
Rot. Bonds3

About 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile

1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile (PubChem CID 64998191) has the molecular formula C13H13Cl2NO2S and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
PubChem CID64998191
Molecular FormulaC13H13Cl2NO2S
Molecular Weight318.23 g/mol
Exact Mass317.00
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3
InChIKeyKTKRCFOIWOVFEB-UHFFFAOYSA-N
XLogP3.85
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile (CID 64998191) is 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile is CCC1CC(C#N)(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The InChIKey is KTKRCFOIWOVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile has a molecular weight of 318.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64998191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).