2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile

C7H12N2O3S — CID 79031181

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H12N2O3S/c1-6(4-8)13(11,12)9-3-2-7(10)5-9/h6-7,10H,2-3,5H2,1H3/t6?,7-/m0/s1
InChIKeyUJJWGHLAVXHDGP-MLWJPKLSSA-N
MW204.25 g/mol
LogP-0.71
Rot. Bonds2

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile

2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile (PubChem CID 79031181) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile
PubChem CID79031181
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H12N2O3S/c1-6(4-8)13(11,12)9-3-2-7(10)5-9/h6-7,10H,2-3,5H2,1H3/t6?,7-/m0/s1
InChIKeyUJJWGHLAVXHDGP-MLWJPKLSSA-N
XLogP-0.71
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile (CID 79031181) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile is CC(C#N)S(=O)(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile?
The InChIKey is UJJWGHLAVXHDGP-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6(4-8)13(11,12)9-3-2-7(10)5-9/h6-7,10H,2-3,5H2,1H3/t6?,7-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile has a molecular weight of 204.25 g/mol, XLogP of -0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanenitrile is sourced from PubChem (CID 79031181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).