(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile

C6H10N2O2S — CID 167180287

IUPAC(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCS(=O)(=O)N1CC[C@H](C#N)C1
InChIInChI=1S/C6H10N2O2S/c1-11(9,10)8-3-2-6(4-7)5-8/h6H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyIDFVBMGEFGINCX-ZCFIWIBFSA-N
MW174.22 g/mol
LogP-0.21
Rot. Bonds1

About (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile

(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile (PubChem CID 167180287) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile
PubChem CID167180287
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCS(=O)(=O)N1CC[C@H](C#N)C1
InChIInChI=1S/C6H10N2O2S/c1-11(9,10)8-3-2-6(4-7)5-8/h6H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyIDFVBMGEFGINCX-ZCFIWIBFSA-N
XLogP-0.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile (CID 167180287) is (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile is CS(=O)(=O)N1CC[C@H](C#N)C1.
What is the InChIKey of (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile?
The InChIKey is IDFVBMGEFGINCX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-11(9,10)8-3-2-6(4-7)5-8/h6H,2-3,5H2,1H3/t6-/m1/s1.
What are the key properties of (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile?
(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile has a molecular weight of 174.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methylsulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 167180287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).