2-(1-adamantyl)ethoxymethanedithioic acid

C13H20OS2 — CID 71681530

IUPAC2-(1-adamantyl)ethoxymethanedithioic acid
SMILESS=C(S)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/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)
InChIKeyJEHHYBZMDLIWQP-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.82
Rot. Bonds3

About 2-(1-adamantyl)ethoxymethanedithioic acid

2-(1-adamantyl)ethoxymethanedithioic acid (PubChem CID 71681530) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-(1-adamantyl)ethoxymethanedithioic acid.

Molecular Properties

Compound Name2-(1-adamantyl)ethoxymethanedithioic acid
PubChem CID71681530
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name2-(1-adamantyl)ethoxymethanedithioic acid
SMILESS=C(S)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/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)
InChIKeyJEHHYBZMDLIWQP-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethoxymethanedithioic acid?
The IUPAC name of 2-(1-adamantyl)ethoxymethanedithioic acid (CID 71681530) is 2-(1-adamantyl)ethoxymethanedithioic acid.
What is the SMILES notation for 2-(1-adamantyl)ethoxymethanedithioic acid?
The canonical SMILES for 2-(1-adamantyl)ethoxymethanedithioic acid is S=C(S)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethoxymethanedithioic acid?
The InChIKey is JEHHYBZMDLIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/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).
What are the key properties of 2-(1-adamantyl)ethoxymethanedithioic acid?
2-(1-adamantyl)ethoxymethanedithioic acid has a molecular weight of 256.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethoxymethanedithioic acid is sourced from PubChem (CID 71681530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).