1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C12H16N2O2S — CID 129367706

IUPAC1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CC[C@@H](CO)C1
InChIInChI=1S/C12H16N2O2S/c15-8-10-3-6-14(7-10)12(16)9-17-11-1-4-13-5-2-11/h1-2,4-5,10,15H,3,6-9H2/t10-/m1/s1
InChIKeyZHYPKPKXJOMBHA-SNVBAGLBSA-N
MW252.34 g/mol
LogP1.01
Rot. Bonds4

About 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 129367706) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID129367706
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CC[C@@H](CO)C1
InChIInChI=1S/C12H16N2O2S/c15-8-10-3-6-14(7-10)12(16)9-17-11-1-4-13-5-2-11/h1-2,4-5,10,15H,3,6-9H2/t10-/m1/s1
InChIKeyZHYPKPKXJOMBHA-SNVBAGLBSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 78840834
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 129367706) is 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1CC[C@@H](CO)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is ZHYPKPKXJOMBHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-8-10-3-6-14(7-10)12(16)9-17-11-1-4-13-5-2-11/h1-2,4-5,10,15H,3,6-9H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 252.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 129367706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).