5-pyrrolidin-1-ylsulfonylpentanenitrile

C9H16N2O2S — CID 28704812

IUPAC5-pyrrolidin-1-ylsulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C9H16N2O2S/c10-6-2-1-5-9-14(12,13)11-7-3-4-8-11/h1-5,7-9H2
InChIKeyAWGRTXRQPCNHME-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.11
Rot. Bonds5

About 5-pyrrolidin-1-ylsulfonylpentanenitrile

5-pyrrolidin-1-ylsulfonylpentanenitrile (PubChem CID 28704812) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylsulfonylpentanenitrile.

Molecular Properties

Compound Name5-pyrrolidin-1-ylsulfonylpentanenitrile
PubChem CID28704812
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name5-pyrrolidin-1-ylsulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C9H16N2O2S/c10-6-2-1-5-9-14(12,13)11-7-3-4-8-11/h1-5,7-9H2
InChIKeyAWGRTXRQPCNHME-UHFFFAOYSA-N
XLogP1.11
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.11
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 5-pyrrolidin-1-ylsulfonylpentanenitrile?
The IUPAC name of 5-pyrrolidin-1-ylsulfonylpentanenitrile (CID 28704812) is 5-pyrrolidin-1-ylsulfonylpentanenitrile.
What is the SMILES notation for 5-pyrrolidin-1-ylsulfonylpentanenitrile?
The canonical SMILES for 5-pyrrolidin-1-ylsulfonylpentanenitrile is N#CCCCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 5-pyrrolidin-1-ylsulfonylpentanenitrile?
The InChIKey is AWGRTXRQPCNHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-6-2-1-5-9-14(12,13)11-7-3-4-8-11/h1-5,7-9H2.
What are the key properties of 5-pyrrolidin-1-ylsulfonylpentanenitrile?
5-pyrrolidin-1-ylsulfonylpentanenitrile has a molecular weight of 216.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylsulfonylpentanenitrile is sourced from PubChem (CID 28704812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).