5-sulfanyloxyadamantan-2-one

C10H14O2S — CID 129121569

IUPAC5-sulfanyloxyadamantan-2-one
SMILESO=C1C2CC3CC1CC(OS)(C3)C2
InChIInChI=1S/C10H14O2S/c11-9-7-1-6-2-8(9)5-10(3-6,4-7)12-13/h6-8,13H,1-5H2
InChIKeyHRJABTXFXLSROA-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.00
Rot. Bonds1

About 5-sulfanyloxyadamantan-2-one

5-sulfanyloxyadamantan-2-one (PubChem CID 129121569) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-sulfanyloxyadamantan-2-one.

Molecular Properties

Compound Name5-sulfanyloxyadamantan-2-one
PubChem CID129121569
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name5-sulfanyloxyadamantan-2-one
SMILESO=C1C2CC3CC1CC(OS)(C3)C2
InChIInChI=1S/C10H14O2S/c11-9-7-1-6-2-8(9)5-10(3-6,4-7)12-13/h6-8,13H,1-5H2
InChIKeyHRJABTXFXLSROA-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanyloxyadamantan-2-one?
The IUPAC name of 5-sulfanyloxyadamantan-2-one (CID 129121569) is 5-sulfanyloxyadamantan-2-one.
What is the SMILES notation for 5-sulfanyloxyadamantan-2-one?
The canonical SMILES for 5-sulfanyloxyadamantan-2-one is O=C1C2CC3CC1CC(OS)(C3)C2.
What is the InChIKey of 5-sulfanyloxyadamantan-2-one?
The InChIKey is HRJABTXFXLSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c11-9-7-1-6-2-8(9)5-10(3-6,4-7)12-13/h6-8,13H,1-5H2.
What are the key properties of 5-sulfanyloxyadamantan-2-one?
5-sulfanyloxyadamantan-2-one has a molecular weight of 198.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyloxyadamantan-2-one is sourced from PubChem (CID 129121569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).