2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C12H23NOS — CID 3301153

IUPAC2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCC(C)SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C12H23NOS/c1-4-11(3)15-9-12(14)13-7-5-10(2)6-8-13/h10-11H,4-9H2,1-3H3
InChIKeyIKCKLWDMZOLZQV-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.78
Rot. Bonds4

About 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 3301153) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID3301153
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCC(C)SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C12H23NOS/c1-4-11(3)15-9-12(14)13-7-5-10(2)6-8-13/h10-11H,4-9H2,1-3H3
InChIKeyIKCKLWDMZOLZQV-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 3301153) is 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CCC(C)SCC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is IKCKLWDMZOLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-4-11(3)15-9-12(14)13-7-5-10(2)6-8-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 229.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3301153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).