1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one

C13H26N2OS — CID 113488293

IUPAC1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one
SMILESCCCNC1CCCN(CCCCSC)C1=O
InChIInChI=1S/C13H26N2OS/c1-3-8-14-12-7-6-10-15(13(12)16)9-4-5-11-17-2/h12,14H,3-11H2,1-2H3
InChIKeyYBOKOSOOVBHRHV-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.12
Rot. Bonds8

About 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one

1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one (PubChem CID 113488293) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one
PubChem CID113488293
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one
SMILESCCCNC1CCCN(CCCCSC)C1=O
InChIInChI=1S/C13H26N2OS/c1-3-8-14-12-7-6-10-15(13(12)16)9-4-5-11-17-2/h12,14H,3-11H2,1-2H3
InChIKeyYBOKOSOOVBHRHV-UHFFFAOYSA-N
XLogP2.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one?
The IUPAC name of 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one (CID 113488293) is 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one.
What is the SMILES notation for 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one?
The canonical SMILES for 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one is CCCNC1CCCN(CCCCSC)C1=O.
What is the InChIKey of 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one?
The InChIKey is YBOKOSOOVBHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-3-8-14-12-7-6-10-15(13(12)16)9-4-5-11-17-2/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one?
1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one has a molecular weight of 258.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutyl)-3-(propylamino)piperidin-2-one is sourced from PubChem (CID 113488293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).