1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol

C8H17NO2S — CID 143678194

IUPAC1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
SMILESCC(=O)N1CCCC(O)C1.CS
InChIInChI=1S/C7H13NO2.CH4S/c1-6(9)8-4-2-3-7(10)5-8;1-2/h7,10H,2-5H2,1H3;2H,1H3
InChIKeyAUQOBSMNAXHIIJ-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.54
Rot. Bonds

About 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol

1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol (PubChem CID 143678194) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
PubChem CID143678194
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
SMILESCC(=O)N1CCCC(O)C1.CS
InChIInChI=1S/C7H13NO2.CH4S/c1-6(9)8-4-2-3-7(10)5-8;1-2/h7,10H,2-5H2,1H3;2H,1H3
InChIKeyAUQOBSMNAXHIIJ-UHFFFAOYSA-N
XLogP0.54
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185
cyclopentyl-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93040537
1-acetylpiperidine-3-carboxylic acid
CID 14043896
3-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dioxopropanoic acid
CID 126987511
1-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dimethylbutan-1-one
CID 107224947
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
2-amino-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 61264597

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol (CID 143678194) is 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol is CC(=O)N1CCCC(O)C1.CS.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol?
The InChIKey is AUQOBSMNAXHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.CH4S/c1-6(9)8-4-2-3-7(10)5-8;1-2/h7,10H,2-5H2,1H3;2H,1H3.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol?
1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol has a molecular weight of 191.30 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol is sourced from PubChem (CID 143678194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).