1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone

C8H15NO2S — CID 131008445

IUPAC1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)C(S)C1
InChIInChI=1S/C8H15NO2S/c1-6(11)9-3-2-7(5-10)8(12)4-9/h7-8,10,12H,2-5H2,1H3
InChIKeyHGQLWTPYEQEFTI-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.15
Rot. Bonds1

About 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone

1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone (PubChem CID 131008445) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone
PubChem CID131008445
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)C(S)C1
InChIInChI=1S/C8H15NO2S/c1-6(11)9-3-2-7(5-10)8(12)4-9/h7-8,10,12H,2-5H2,1H3
InChIKeyHGQLWTPYEQEFTI-UHFFFAOYSA-N
XLogP0.15
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.15
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-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone
CID 130787939
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 130768808
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
CID 96555506
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(4-amino-3-methylpiperidin-1-yl)ethanone;hydrochloride
CID 71757060
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone (CID 131008445) is 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone is CC(=O)N1CCC(CO)C(S)C1.
What is the InChIKey of 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone?
The InChIKey is HGQLWTPYEQEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6(11)9-3-2-7(5-10)8(12)4-9/h7-8,10,12H,2-5H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone?
1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone has a molecular weight of 189.28 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 131008445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).