2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C12H22N2O2S — CID 114249946

IUPAC2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC1(O)CCNCC1SCC(=O)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-12(16)4-5-13-8-10(12)17-9-11(15)14-6-2-3-7-14/h10,13,16H,2-9H2,1H3
InChIKeyQVJIBUCMUFXCDK-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.45
Rot. Bonds3

About 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 114249946) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID114249946
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC1(O)CCNCC1SCC(=O)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c1-12(16)4-5-13-8-10(12)17-9-11(15)14-6-2-3-7-14/h10,13,16H,2-9H2,1H3
InChIKeyQVJIBUCMUFXCDK-UHFFFAOYSA-N
XLogP0.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanylacetamide
CID 130495510
3-(2-hydroxyethylsulfanyl)-4-methylpiperidin-4-ol
CID 130495487
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
1-(4-hydroxy-4-methylazepan-1-yl)-2-morpholin-2-ylethanone
CID 107404309
(3R,4S)-4-methylpiperidine-3,4-diol
CID 55285415
2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 120898244
2-[(3-methylpyrrolidin-3-yl)amino]-1-pyrrolidin-1-ylethanone
CID 107424618
1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
CID 120897835
2-[(4-hydroxypiperidin-4-yl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 55048950
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
1-(azocan-1-yl)-2-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115873988
1-pyrrolidin-1-yl-2-pyrrolidin-3-yloxyethanone
CID 62327566

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 114249946) is 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone is CC1(O)CCNCC1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is QVJIBUCMUFXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(16)4-5-13-8-10(12)17-9-11(15)14-6-2-3-7-14/h10,13,16H,2-9H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 258.39 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylpiperidin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).