2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one

C9H17NO2S — CID 123851445

IUPAC2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCSCC(O)C(=O)N1CCCCC1
InChIInChI=1S/C9H17NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h8,11H,2-7H2,1H3
InChIKeyUIFOOEXENKREMJ-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds3

About 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one

2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one (PubChem CID 123851445) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one
PubChem CID123851445
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCSCC(O)C(=O)N1CCCCC1
InChIInChI=1S/C9H17NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h8,11H,2-7H2,1H3
InChIKeyUIFOOEXENKREMJ-UHFFFAOYSA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one (CID 123851445) is 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one is CSCC(O)C(=O)N1CCCCC1.
What is the InChIKey of 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is UIFOOEXENKREMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13-7-8(11)9(12)10-5-3-2-4-6-10/h8,11H,2-7H2,1H3.
What are the key properties of 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one?
2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 123851445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).