5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile

C11H21NO3S — CID 65262785

IUPAC5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile
SMILESCOCCCS(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C11H21NO3S/c1-11(2,10-12)6-4-8-16(13,14)9-5-7-15-3/h4-9H2,1-3H3
InChIKeyNYZDERQTIRDKQK-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.77
Rot. Bonds8

About 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile

5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile (PubChem CID 65262785) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile
PubChem CID65262785
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile
SMILESCOCCCS(=O)(=O)CCCC(C)(C)C#N
InChIInChI=1S/C11H21NO3S/c1-11(2,10-12)6-4-8-16(13,14)9-5-7-15-3/h4-9H2,1-3H3
InChIKeyNYZDERQTIRDKQK-UHFFFAOYSA-N
XLogP1.77
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile (CID 65262785) is 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile is COCCCS(=O)(=O)CCCC(C)(C)C#N.
What is the InChIKey of 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile?
The InChIKey is NYZDERQTIRDKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,10-12)6-4-8-16(13,14)9-5-7-15-3/h4-9H2,1-3H3.
What are the key properties of 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile?
5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile has a molecular weight of 247.36 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfonyl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65262785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).