1-adamantyloxy-(2-iodophenoxy)methanethione

C17H19IO2S — CID 162406584

IUPAC1-adamantyloxy-(2-iodophenoxy)methanethione
SMILESS=C(Oc1ccccc1I)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19IO2S/c18-14-3-1-2-4-15(14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyHYULIWMVYUIJGI-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.94
Rot. Bonds2

About 1-adamantyloxy-(2-iodophenoxy)methanethione

1-adamantyloxy-(2-iodophenoxy)methanethione (PubChem CID 162406584) has the molecular formula C17H19IO2S and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-adamantyloxy-(2-iodophenoxy)methanethione.

Molecular Properties

Compound Name1-adamantyloxy-(2-iodophenoxy)methanethione
PubChem CID162406584
Molecular FormulaC17H19IO2S
Molecular Weight414.31 g/mol
Exact Mass414.02
IUPAC Name1-adamantyloxy-(2-iodophenoxy)methanethione
SMILESS=C(Oc1ccccc1I)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19IO2S/c18-14-3-1-2-4-15(14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyHYULIWMVYUIJGI-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyloxy-(2-iodophenoxy)methanethione?
The IUPAC name of 1-adamantyloxy-(2-iodophenoxy)methanethione (CID 162406584) is 1-adamantyloxy-(2-iodophenoxy)methanethione.
What is the SMILES notation for 1-adamantyloxy-(2-iodophenoxy)methanethione?
The canonical SMILES for 1-adamantyloxy-(2-iodophenoxy)methanethione is S=C(Oc1ccccc1I)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyloxy-(2-iodophenoxy)methanethione?
The InChIKey is HYULIWMVYUIJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO2S/c18-14-3-1-2-4-15(14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2.
What are the key properties of 1-adamantyloxy-(2-iodophenoxy)methanethione?
1-adamantyloxy-(2-iodophenoxy)methanethione has a molecular weight of 414.31 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyloxy-(2-iodophenoxy)methanethione is sourced from PubChem (CID 162406584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).