potassium 1-adamantylmethoxymethanedithioate

C12H17KOS2 — CID 71681527

IUPACpotassium 1-adamantylmethoxymethanedithioate
SMILESS=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIInChI=1S/C12H18OS2.K/c14-11(15)13-7-12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2,(H,14,15);/q;+1/p-1
InChIKeyLNVDABQXFDBQMC-UHFFFAOYSA-M
MW280.50 g/mol
LogP0.06
Rot. Bonds2

About potassium 1-adamantylmethoxymethanedithioate

potassium 1-adamantylmethoxymethanedithioate (PubChem CID 71681527) has the molecular formula C12H17KOS2 and a molecular weight of 280.50 g/mol. Its IUPAC name is potassium 1-adamantylmethoxymethanedithioate.

Molecular Properties

Compound Namepotassium 1-adamantylmethoxymethanedithioate
PubChem CID71681527
Molecular FormulaC12H17KOS2
Molecular Weight280.50 g/mol
Exact Mass280.04
IUPAC Namepotassium 1-adamantylmethoxymethanedithioate
SMILESS=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIInChI=1S/C12H18OS2.K/c14-11(15)13-7-12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2,(H,14,15);/q;+1/p-1
InChIKeyLNVDABQXFDBQMC-UHFFFAOYSA-M
XLogP0.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-adamantylmethoxymethanedithioate?
The IUPAC name of potassium 1-adamantylmethoxymethanedithioate (CID 71681527) is potassium 1-adamantylmethoxymethanedithioate.
What is the SMILES notation for potassium 1-adamantylmethoxymethanedithioate?
The canonical SMILES for potassium 1-adamantylmethoxymethanedithioate is S=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+].
What is the InChIKey of potassium 1-adamantylmethoxymethanedithioate?
The InChIKey is LNVDABQXFDBQMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18OS2.K/c14-11(15)13-7-12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2,(H,14,15);/q;+1/p-1.
What are the key properties of potassium 1-adamantylmethoxymethanedithioate?
potassium 1-adamantylmethoxymethanedithioate has a molecular weight of 280.50 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-adamantylmethoxymethanedithioate is sourced from PubChem (CID 71681527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).