1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile

C14H17NO2S — CID 116855109

IUPAC1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C)c(S(=O)(=O)C2(C#N)CC2)c1C
InChIInChI=1S/C14H17NO2S/c1-9-7-10(2)12(4)13(11(9)3)18(16,17)14(8-15)5-6-14/h7H,5-6H2,1-4H3
InChIKeyPFBGMYYVTFIDTA-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.75
Rot. Bonds2

About 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile

1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 116855109) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID116855109
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C)c(S(=O)(=O)C2(C#N)CC2)c1C
InChIInChI=1S/C14H17NO2S/c1-9-7-10(2)12(4)13(11(9)3)18(16,17)14(8-15)5-6-14/h7H,5-6H2,1-4H3
InChIKeyPFBGMYYVTFIDTA-UHFFFAOYSA-N
XLogP2.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 116855109) is 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1cc(C)c(C)c(S(=O)(=O)C2(C#N)CC2)c1C.
What is the InChIKey of 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is PFBGMYYVTFIDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-7-10(2)12(4)13(11(9)3)18(16,17)14(8-15)5-6-14/h7H,5-6H2,1-4H3.
What are the key properties of 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile?
1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116855109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).