1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C12H16N2O2S — CID 79030516

IUPAC1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCC[C@@H]1CO
InChIInChI=1S/C12H16N2O2S/c15-8-10-2-1-7-14(10)12(16)9-17-11-3-5-13-6-4-11/h3-6,10,15H,1-2,7-9H2/t10-/m1/s1
InChIKeyLXOBRIYFGONLEB-SNVBAGLBSA-N
MW252.34 g/mol
LogP1.16
Rot. Bonds4

About 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 79030516) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID79030516
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCC[C@@H]1CO
InChIInChI=1S/C12H16N2O2S/c15-8-10-2-1-7-14(10)12(16)9-17-11-3-5-13-6-4-11/h3-6,10,15H,1-2,7-9H2/t10-/m1/s1
InChIKeyLXOBRIYFGONLEB-SNVBAGLBSA-N
XLogP1.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 79030516) is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1CCC[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is LXOBRIYFGONLEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-8-10-2-1-7-14(10)12(16)9-17-11-3-5-13-6-4-11/h3-6,10,15H,1-2,7-9H2/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 252.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 79030516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).