2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

C13H25NO2S — CID 111463889

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)SCC(C)CO)CC1
InChIInChI=1S/C13H25NO2S/c1-10-4-6-14(7-5-10)13(16)12(3)17-9-11(2)8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyFDJQUPIKIGGEOU-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.00
Rot. Bonds5

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 111463889) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID111463889
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)SCC(C)CO)CC1
InChIInChI=1S/C13H25NO2S/c1-10-4-6-14(7-5-10)13(16)12(3)17-9-11(2)8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyFDJQUPIKIGGEOU-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (CID 111463889) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)SCC(C)CO)CC1.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is FDJQUPIKIGGEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10-4-6-14(7-5-10)13(16)12(3)17-9-11(2)8-15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 259.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 111463889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).