1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one

C14H27NOS — CID 163782563

IUPAC1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one
SMILESCSC(C)CCCC(=O)CC1CCN(C)CC1
InChIInChI=1S/C14H27NOS/c1-12(17-3)5-4-6-14(16)11-13-7-9-15(2)10-8-13/h12-13H,4-11H2,1-3H3
InChIKeyMPURXLACIUEVCX-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.21
Rot. Bonds7

About 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one

1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one (PubChem CID 163782563) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one
PubChem CID163782563
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one
SMILESCSC(C)CCCC(=O)CC1CCN(C)CC1
InChIInChI=1S/C14H27NOS/c1-12(17-3)5-4-6-14(16)11-13-7-9-15(2)10-8-13/h12-13H,4-11H2,1-3H3
InChIKeyMPURXLACIUEVCX-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one (CID 163782563) is 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one is CSC(C)CCCC(=O)CC1CCN(C)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one?
The InChIKey is MPURXLACIUEVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-12(17-3)5-4-6-14(16)11-13-7-9-15(2)10-8-13/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one?
1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one has a molecular weight of 257.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-6-methylsulfanylheptan-2-one is sourced from PubChem (CID 163782563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).