4-(4-tert-butylphenyl)sulfonylbutanenitrile

C14H19NO2S — CID 64691810

IUPAC4-(4-tert-butylphenyl)sulfonylbutanenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)12-6-8-13(9-7-12)18(16,17)11-5-4-10-15/h6-9H,4-5,11H2,1-3H3
InChIKeyHLIMUBDSOCWFDU-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.06
Rot. Bonds4

About 4-(4-tert-butylphenyl)sulfonylbutanenitrile

4-(4-tert-butylphenyl)sulfonylbutanenitrile (PubChem CID 64691810) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonylbutanenitrile
PubChem CID64691810
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(4-tert-butylphenyl)sulfonylbutanenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCC#N)cc1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)12-6-8-13(9-7-12)18(16,17)11-5-4-10-15/h6-9H,4-5,11H2,1-3H3
InChIKeyHLIMUBDSOCWFDU-UHFFFAOYSA-N
XLogP3.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonylbutanenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonylbutanenitrile (CID 64691810) is 4-(4-tert-butylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonylbutanenitrile is CC(C)(C)c1ccc(S(=O)(=O)CCCC#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonylbutanenitrile?
The InChIKey is HLIMUBDSOCWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)12-6-8-13(9-7-12)18(16,17)11-5-4-10-15/h6-9H,4-5,11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonylbutanenitrile?
4-(4-tert-butylphenyl)sulfonylbutanenitrile has a molecular weight of 265.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 64691810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).