1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

C14H27NO2S2 — CID 138580207

IUPAC1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(C)(C)SS)CC1
InChIInChI=1S/C14H27NO2S2/c1-13(2,3)17-10-12(16)15-8-6-11(7-9-15)14(4,5)19-18/h11,18H,6-10H2,1-5H3
InChIKeyOEXPFNCHOQFETC-UHFFFAOYSA-N
MW305.51 g/mol
LogP3.40
Rot. Bonds4

About 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 138580207) has the molecular formula C14H27NO2S2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID138580207
Molecular FormulaC14H27NO2S2
Molecular Weight305.51 g/mol
Exact Mass305.15
IUPAC Name1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(C)(C)SS)CC1
InChIInChI=1S/C14H27NO2S2/c1-13(2,3)17-10-12(16)15-8-6-11(7-9-15)14(4,5)19-18/h11,18H,6-10H2,1-5H3
InChIKeyOEXPFNCHOQFETC-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 138580207) is 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)N1CCC(C(C)(C)SS)CC1.
What is the InChIKey of 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is OEXPFNCHOQFETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S2/c1-13(2,3)17-10-12(16)15-8-6-11(7-9-15)14(4,5)19-18/h11,18H,6-10H2,1-5H3.
What are the key properties of 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 305.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(disulfanyl)propan-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 138580207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).