4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one

C14H27NO2S — CID 109380453

IUPAC4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C14H27NO2S/c1-14(2,3)18-10-4-5-13(17)15-8-6-12(11-16)7-9-15/h12,16H,4-11H2,1-3H3
InChIKeyJZXGGJQUYOQXJB-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.53
Rot. Bonds5

About 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one

4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 109380453) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
PubChem CID109380453
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C14H27NO2S/c1-14(2,3)18-10-4-5-13(17)15-8-6-12(11-16)7-9-15/h12,16H,4-11H2,1-3H3
InChIKeyJZXGGJQUYOQXJB-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 75453689
6-amino-1-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43133252
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
5-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 82684034
1-[4-(2-methoxyethyl)piperidin-1-yl]pentan-1-one
CID 90437878
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
N-[1-(2-tert-butylsulfanylacetyl)piperidin-4-yl]-N-methylacetamide
CID 60605726

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one (CID 109380453) is 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one is CC(C)(C)SCCCC(=O)N1CCC(CO)CC1.
What is the InChIKey of 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is JZXGGJQUYOQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-14(2,3)18-10-4-5-13(17)15-8-6-12(11-16)7-9-15/h12,16H,4-11H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 273.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 109380453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).