2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone

C13H25NO2S — CID 55064897

IUPAC2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-7-4-5-11(9-14)6-8-15/h11,15H,4-10H2,1-3H3
InChIKeyQWPURZRFCUNHRX-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.14
Rot. Bonds4

About 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone

2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 55064897) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID55064897
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-7-4-5-11(9-14)6-8-15/h11,15H,4-10H2,1-3H3
InChIKeyQWPURZRFCUNHRX-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216511
2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 62372863
2-tert-butylsulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493378
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
2-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 62356592
3-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 107217001
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
3-bromo-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107216510
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 113357324
3-(cyclopropylamino)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107217060
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 55064897) is 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is CC(C)(C)SCC(=O)N1CCCC(CCO)C1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is QWPURZRFCUNHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-7-4-5-11(9-14)6-8-15/h11,15H,4-10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 259.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55064897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).