5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile

C17H25NOS — CID 65262891

IUPAC5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NOS/c1-16(2,3)14-7-9-15(10-8-14)20(19)12-6-11-17(4,5)13-18/h7-10H,6,11-12H2,1-5H3
InChIKeyPLWLPWUQBZAFEE-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.42
Rot. Bonds5

About 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile

5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile (PubChem CID 65262891) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
PubChem CID65262891
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NOS/c1-16(2,3)14-7-9-15(10-8-14)20(19)12-6-11-17(4,5)13-18/h7-10H,6,11-12H2,1-5H3
InChIKeyPLWLPWUQBZAFEE-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile (CID 65262891) is 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCS(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile?
The InChIKey is PLWLPWUQBZAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-16(2,3)14-7-9-15(10-8-14)20(19)12-6-11-17(4,5)13-18/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile?
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile has a molecular weight of 291.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65262891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).