1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone

C8H15NO2S — CID 114683823

IUPAC1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
SMILESCC1CN(C(=O)CS)CCC1O
InChIInChI=1S/C8H15NO2S/c1-6-4-9(8(11)5-12)3-2-7(6)10/h6-7,10,12H,2-5H2,1H3
InChIKeyFRDXOYMCYFLUOP-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.15
Rot. Bonds1

About 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone

1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone (PubChem CID 114683823) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
PubChem CID114683823
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
SMILESCC1CN(C(=O)CS)CCC1O
InChIInChI=1S/C8H15NO2S/c1-6-4-9(8(11)5-12)3-2-7(6)10/h6-7,10,12H,2-5H2,1H3
InChIKeyFRDXOYMCYFLUOP-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

2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-N-methylacetamide
CID 114679928
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 114678072
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]-2-piperidin-4-ylethanone
CID 129394622
2-amino-N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 114678319
1-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]-2-piperidin-4-ylethanone
CID 129394621
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114678293
1-(4-hydroxy-3-methylpiperidin-1-yl)-4-methoxy-3-methylbutan-1-one
CID 114501502

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone?
The IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone (CID 114683823) is 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone is CC1CN(C(=O)CS)CCC1O.
What is the InChIKey of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone?
The InChIKey is FRDXOYMCYFLUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6-4-9(8(11)5-12)3-2-7(6)10/h6-7,10,12H,2-5H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone?
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone 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-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone is sourced from PubChem (CID 114683823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).