5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile

C11H13N3O3S — CID 142309480

IUPAC5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)cn1
InChIInChI=1S/C11H13N3O3S/c12-5-9-1-2-10(6-13-9)18(17)14-4-3-11(16,7-14)8-15/h1-2,6,15-16H,3-4,7-8H2
InChIKeyGHKFRKSVKACCDO-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.60
Rot. Bonds3

About 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile

5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile (PubChem CID 142309480) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile
PubChem CID142309480
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)cn1
InChIInChI=1S/C11H13N3O3S/c12-5-9-1-2-10(6-13-9)18(17)14-4-3-11(16,7-14)8-15/h1-2,6,15-16H,3-4,7-8H2
InChIKeyGHKFRKSVKACCDO-UHFFFAOYSA-N
XLogP-0.60
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile?
The IUPAC name of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile (CID 142309480) is 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile?
The canonical SMILES for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile is N#Cc1ccc(S(=O)N2CCC(O)(CO)C2)cn1.
What is the InChIKey of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile?
The InChIKey is GHKFRKSVKACCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-5-9-1-2-10(6-13-9)18(17)14-4-3-11(16,7-14)8-15/h1-2,6,15-16H,3-4,7-8H2.
What are the key properties of 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile?
5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile is sourced from PubChem (CID 142309480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).