1-adamantyl(methylsulfinyl)methanone

C12H18O2S — CID 88597995

IUPAC1-adamantyl(methylsulfinyl)methanone
SMILESCS(=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2S/c1-15(14)11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyTVXWUWZWWMOMEV-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.11
Rot. Bonds1

About 1-adamantyl(methylsulfinyl)methanone

1-adamantyl(methylsulfinyl)methanone (PubChem CID 88597995) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-adamantyl(methylsulfinyl)methanone.

Molecular Properties

Compound Name1-adamantyl(methylsulfinyl)methanone
PubChem CID88597995
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-adamantyl(methylsulfinyl)methanone
SMILESCS(=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O2S/c1-15(14)11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyTVXWUWZWWMOMEV-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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-adamantyl(methylsulfinyl)methanone?
The IUPAC name of 1-adamantyl(methylsulfinyl)methanone (CID 88597995) is 1-adamantyl(methylsulfinyl)methanone.
What is the SMILES notation for 1-adamantyl(methylsulfinyl)methanone?
The canonical SMILES for 1-adamantyl(methylsulfinyl)methanone is CS(=O)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(methylsulfinyl)methanone?
The InChIKey is TVXWUWZWWMOMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-15(14)11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of 1-adamantyl(methylsulfinyl)methanone?
1-adamantyl(methylsulfinyl)methanone has a molecular weight of 226.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(methylsulfinyl)methanone is sourced from PubChem (CID 88597995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).