potassium 2-(1-adamantyl)ethoxymethanedithioate

C13H19KOS2 — CID 71681529

IUPACpotassium 2-(1-adamantyl)ethoxymethanedithioate
SMILESS=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIInChI=1S/C13H20OS2.K/c15-12(16)14-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);/q;+1/p-1
InChIKeyPBCOCTJODCDUPP-UHFFFAOYSA-M
MW294.53 g/mol
LogP0.45
Rot. Bonds3

About potassium 2-(1-adamantyl)ethoxymethanedithioate

potassium 2-(1-adamantyl)ethoxymethanedithioate (PubChem CID 71681529) has the molecular formula C13H19KOS2 and a molecular weight of 294.53 g/mol. Its IUPAC name is potassium 2-(1-adamantyl)ethoxymethanedithioate.

Molecular Properties

Compound Namepotassium 2-(1-adamantyl)ethoxymethanedithioate
PubChem CID71681529
Molecular FormulaC13H19KOS2
Molecular Weight294.53 g/mol
Exact Mass294.05
IUPAC Namepotassium 2-(1-adamantyl)ethoxymethanedithioate
SMILESS=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIInChI=1S/C13H20OS2.K/c15-12(16)14-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);/q;+1/p-1
InChIKeyPBCOCTJODCDUPP-UHFFFAOYSA-M
XLogP0.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 50.45
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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Related Compounds

Potassium 1-adamantylmethoxymethanedithioate
CID 71681527
O-methyl adamantane-1-carbothioate
CID 360985
Adamantan-1-ylmethyl methyl ether
CID 14242275
O-[2-(1-adamantyl)ethyl] chloromethanethioate
CID 101863776
CID 138963016
CID 138963016
1-Adamantylmethoxymethanedithioic acid
CID 71681528
2-(1-Adamantyl)ethoxymethanedithioic acid
CID 71681530
O-(1-adamantylmethyl) S-methyl dithiocarbonate
CID 2802846
O-sulfanyl 3-(1-adamantyl)propanethioate
CID 20511364
1-(2-Methoxyethyl)adamantane
CID 58265203
1-(2-Ethoxyethyl)adamantane
CID 69606990
1-Ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane
CID 91546698

Frequently Asked Questions

What is the IUPAC name of potassium 2-(1-adamantyl)ethoxymethanedithioate?
The IUPAC name of potassium 2-(1-adamantyl)ethoxymethanedithioate (CID 71681529) is potassium 2-(1-adamantyl)ethoxymethanedithioate.
What is the SMILES notation for potassium 2-(1-adamantyl)ethoxymethanedithioate?
The canonical SMILES for potassium 2-(1-adamantyl)ethoxymethanedithioate is S=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+].
What is the InChIKey of potassium 2-(1-adamantyl)ethoxymethanedithioate?
The InChIKey is PBCOCTJODCDUPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20OS2.K/c15-12(16)14-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 2-(1-adamantyl)ethoxymethanedithioate?
potassium 2-(1-adamantyl)ethoxymethanedithioate has a molecular weight of 294.53 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1-adamantyl)ethoxymethanedithioate is sourced from PubChem (CID 71681529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).