2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile

C₁₀H₂₀N₂O₂S — CID 65253811

About 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile

2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile (PubChem CID 65253811) has the molecular formula C₁₀H₂₀N₂O₂S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
• PubChem CID: 65253811
• Molecular Formula: C₁₀H₂₀N₂O₂S
• Molecular Weight: 232.35 g/mol
• Exact Mass: 232.12
• IUPAC Name: 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
• SMILES: CC(C)(C#N)CCCNCCS(C)(=O)=O
• InChI: InChI=1S/C10H20N2O2S/c1-10(2,9-11)5-4-6-12-7-8-15(3,13)14/h12H,4-8H2,1-3H3
• InChIKey: YZRRIBFSIZBCGN-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.35
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?

The IUPAC name of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile (CID 65253811) is 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile.

What is the SMILES notation for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?

The canonical SMILES for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile is CC(C)(C#N)CCCNCCS(C)(=O)=O.

What is the InChIKey of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?

The InChIKey is YZRRIBFSIZBCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-10(2,9-11)5-4-6-12-7-8-15(3,13)14/h12H,4-8H2,1-3H3.

What are the key properties of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?

2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile has a molecular weight of 232.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile is sourced from PubChem (CID 65253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65253811 — identifiers, structure, computed properties (public domain)

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