4-pyrrolidin-1-ylsulfonylbutanenitrile

C8H14N2O2S — CID 28704783

IUPAC4-pyrrolidin-1-ylsulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C8H14N2O2S/c9-5-1-4-8-13(11,12)10-6-2-3-7-10/h1-4,6-8H2
InChIKeyVPFUKPPCPPWQPD-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.72
Rot. Bonds4

About 4-pyrrolidin-1-ylsulfonylbutanenitrile

4-pyrrolidin-1-ylsulfonylbutanenitrile (PubChem CID 28704783) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonylbutanenitrile.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonylbutanenitrile
PubChem CID28704783
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name4-pyrrolidin-1-ylsulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C8H14N2O2S/c9-5-1-4-8-13(11,12)10-6-2-3-7-10/h1-4,6-8H2
InChIKeyVPFUKPPCPPWQPD-UHFFFAOYSA-N
XLogP0.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.72
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-pyrrolidin-1-ylsulfonylbutanenitrile?
The IUPAC name of 4-pyrrolidin-1-ylsulfonylbutanenitrile (CID 28704783) is 4-pyrrolidin-1-ylsulfonylbutanenitrile.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonylbutanenitrile?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonylbutanenitrile is N#CCCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonylbutanenitrile?
The InChIKey is VPFUKPPCPPWQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c9-5-1-4-8-13(11,12)10-6-2-3-7-10/h1-4,6-8H2.
What are the key properties of 4-pyrrolidin-1-ylsulfonylbutanenitrile?
4-pyrrolidin-1-ylsulfonylbutanenitrile has a molecular weight of 202.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonylbutanenitrile is sourced from PubChem (CID 28704783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).