1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone

C14H25NO2S — CID 72907139

IUPAC1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CC=C(C)C)C1
InChIInChI=1S/C14H25NO2S/c1-12(2)5-7-14(11-16)6-4-8-15(10-14)13(17)9-18-3/h5,16H,4,6-11H2,1-3H3
InChIKeyJMBZIVALZDMPBT-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.31
Rot. Bonds5

About 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72907139) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID72907139
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CC=C(C)C)C1
InChIInChI=1S/C14H25NO2S/c1-12(2)5-7-14(11-16)6-4-8-15(10-14)13(17)9-18-3/h5,16H,4,6-11H2,1-3H3
InChIKeyJMBZIVALZDMPBT-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 72907139) is 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(CO)(CC=C(C)C)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is JMBZIVALZDMPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-12(2)5-7-14(11-16)6-4-8-15(10-14)13(17)9-18-3/h5,16H,4,6-11H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 271.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72907139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).