1-(1-adamantylsulfinyl)ethanone

C12H18O2S — CID 123426486

IUPAC1-(1-adamantylsulfinyl)ethanone
SMILESCC(=O)S(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2S/c1-8(13)15(14)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKeyUOHRQOAAWFKXSR-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.25
Rot. Bonds1

About 1-(1-adamantylsulfinyl)ethanone

1-(1-adamantylsulfinyl)ethanone (PubChem CID 123426486) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(1-adamantylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(1-adamantylsulfinyl)ethanone
PubChem CID123426486
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(1-adamantylsulfinyl)ethanone
SMILESCC(=O)S(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2S/c1-8(13)15(14)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKeyUOHRQOAAWFKXSR-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfinyl)ethanone?
The IUPAC name of 1-(1-adamantylsulfinyl)ethanone (CID 123426486) is 1-(1-adamantylsulfinyl)ethanone.
What is the SMILES notation for 1-(1-adamantylsulfinyl)ethanone?
The canonical SMILES for 1-(1-adamantylsulfinyl)ethanone is CC(=O)S(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfinyl)ethanone?
The InChIKey is UOHRQOAAWFKXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-8(13)15(14)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3.
What are the key properties of 1-(1-adamantylsulfinyl)ethanone?
1-(1-adamantylsulfinyl)ethanone has a molecular weight of 226.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfinyl)ethanone is sourced from PubChem (CID 123426486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).