2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile

C13H15NO2S — CID 68750501

IUPAC2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1ccc(S(=O)(=O)C(C)C)c(C#N)c1
InChIInChI=1S/C13H15NO2S/c1-9(2)11-5-6-13(12(7-11)8-14)17(15,16)10(3)4/h5-7,10H,1H2,2-4H3
InChIKeyXIYQZZFADUZVMU-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.77
Rot. Bonds3

About 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile

2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile (PubChem CID 68750501) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile
PubChem CID68750501
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1ccc(S(=O)(=O)C(C)C)c(C#N)c1
InChIInChI=1S/C13H15NO2S/c1-9(2)11-5-6-13(12(7-11)8-14)17(15,16)10(3)4/h5-7,10H,1H2,2-4H3
InChIKeyXIYQZZFADUZVMU-UHFFFAOYSA-N
XLogP2.77
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile
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2-hydroxy-4-prop-1-en-2-ylbenzonitrile
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2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
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2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
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2-[(2-propan-2-ylsulfonylanilino)methyl]prop-2-enenitrile
CID 143900293
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
2-(2-methyl-4-prop-1-en-2-ylphenyl)benzonitrile
CID 143621537
2-bromo-5-(2-methylpropanoyl)benzonitrile
CID 145269853
1-(3,4-dicyanophenyl)ethanesulfonic acid
CID 175315893
2-cyano-4-hydroxybenzenesulfonic acid
CID 118599761
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile (CID 68750501) is 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile is C=C(C)c1ccc(S(=O)(=O)C(C)C)c(C#N)c1.
What is the InChIKey of 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile?
The InChIKey is XIYQZZFADUZVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9(2)11-5-6-13(12(7-11)8-14)17(15,16)10(3)4/h5-7,10H,1H2,2-4H3.
What are the key properties of 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile?
2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 68750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).