(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile

C9H16N2O2S — CID 39871735

IUPAC(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile
SMILESCCCCS(=O)(=O)N1CCC[C@@H]1C#N
InChIInChI=1S/C9H16N2O2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-7H2,1H3/t9-/m1/s1
InChIKeyVNBZLKTYJQYLSE-SECBINFHSA-N
MW216.31 g/mol
LogP1.10
Rot. Bonds4

About (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile

(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile (PubChem CID 39871735) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile
PubChem CID39871735
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile
SMILESCCCCS(=O)(=O)N1CCC[C@@H]1C#N
InChIInChI=1S/C9H16N2O2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-7H2,1H3/t9-/m1/s1
InChIKeyVNBZLKTYJQYLSE-SECBINFHSA-N
XLogP1.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile (CID 39871735) is (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile is CCCCS(=O)(=O)N1CCC[C@@H]1C#N.
What is the InChIKey of (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile?
The InChIKey is VNBZLKTYJQYLSE-SECBINFHSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-7H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile?
(2R)-1-butylsulfonylpyrrolidine-2-carbonitrile has a molecular weight of 216.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-butylsulfonylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 39871735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).