4-(4-propan-2-ylphenyl)sulfonylbutanenitrile

C13H17NO2S — CID 64692191

IUPAC4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
SMILESCC(C)c1ccc(S(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C13H17NO2S/c1-11(2)12-5-7-13(8-6-12)17(15,16)10-4-3-9-14/h5-8,11H,3-4,10H2,1-2H3
InChIKeyQUTPZSHFSZAAFK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.89
Rot. Bonds5

About 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile

4-(4-propan-2-ylphenyl)sulfonylbutanenitrile (PubChem CID 64692191) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
PubChem CID64692191
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
SMILESCC(C)c1ccc(S(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C13H17NO2S/c1-11(2)12-5-7-13(8-6-12)17(15,16)10-4-3-9-14/h5-8,11H,3-4,10H2,1-2H3
InChIKeyQUTPZSHFSZAAFK-UHFFFAOYSA-N
XLogP2.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
N-ethyl-5-(4-propan-2-ylphenyl)sulfonylpentan-2-amine
CID 64640593
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
4-(3-chlorophenyl)sulfonylbutanenitrile
CID 64692249
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
CID 64642505
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
CID 56787518
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile (CID 64692191) is 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile is CC(C)c1ccc(S(=O)(=O)CCCC#N)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile?
The InChIKey is QUTPZSHFSZAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-11(2)12-5-7-13(8-6-12)17(15,16)10-4-3-9-14/h5-8,11H,3-4,10H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile?
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile has a molecular weight of 251.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 64692191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).