(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

C13H15NO2S — CID 6603741

IUPAC(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4-
InChIKeyVHKZGNPOHPFPER-WMZJFQQLSA-N
MW249.34 g/mol
LogP2.80
Rot. Bonds2

About (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile (PubChem CID 6603741) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
PubChem CID6603741
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4-
InChIKeyVHKZGNPOHPFPER-WMZJFQQLSA-N
XLogP2.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997
1-tert-butyl-4-(diazomethylsulfonyl)benzene
CID 19088375
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
p-t-Butylbenzenesulfonamide potassium
CID 66748434
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
CID 13012826
6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol
CID 4577593
4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
CID 72942871
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile (CID 6603741) is (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile is CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is VHKZGNPOHPFPER-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile?
(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 249.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 6603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).