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

C9H17NO2S — CID 114680336

IUPAC1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C9H17NO2S/c1-7-5-10(4-3-8(7)11)9(12)6-13-2/h7-8,11H,3-6H2,1-2H3
InChIKeyROVZWQXKWQJXEJ-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.58
Rot. Bonds2

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

1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone (PubChem CID 114680336) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
PubChem CID114680336
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C9H17NO2S/c1-7-5-10(4-3-8(7)11)9(12)6-13-2/h7-8,11H,3-6H2,1-2H3
InChIKeyROVZWQXKWQJXEJ-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
CID 114683823
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114678293
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
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 106671457
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 114678072
N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-N-methylacetamide
CID 114679928
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 114680053

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone (CID 114680336) is 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCC(O)C(C)C1.
What is the InChIKey of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is ROVZWQXKWQJXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7-5-10(4-3-8(7)11)9(12)6-13-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone?
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 203.31 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 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-methylsulfanylethanone is sourced from PubChem (CID 114680336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).