1-adamantylmethoxymethanedithioic acid

C12H18OS2 — CID 71681528

IUPAC1-adamantylmethoxymethanedithioic acid
SMILESS=C(S)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18OS2/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)
InChIKeyCACHNTLZFLGBJI-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.43
Rot. Bonds2

About 1-adamantylmethoxymethanedithioic acid

1-adamantylmethoxymethanedithioic acid (PubChem CID 71681528) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-adamantylmethoxymethanedithioic acid.

Molecular Properties

Compound Name1-adamantylmethoxymethanedithioic acid
PubChem CID71681528
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name1-adamantylmethoxymethanedithioic acid
SMILESS=C(S)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18OS2/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)
InChIKeyCACHNTLZFLGBJI-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.43
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'}

Analyze 1-adamantylmethoxymethanedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethanedithioic acid?
The IUPAC name of 1-adamantylmethoxymethanedithioic acid (CID 71681528) is 1-adamantylmethoxymethanedithioic acid.
What is the SMILES notation for 1-adamantylmethoxymethanedithioic acid?
The canonical SMILES for 1-adamantylmethoxymethanedithioic acid is S=C(S)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethoxymethanedithioic acid?
The InChIKey is CACHNTLZFLGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/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).
What are the key properties of 1-adamantylmethoxymethanedithioic acid?
1-adamantylmethoxymethanedithioic acid has a molecular weight of 242.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethanedithioic acid is sourced from PubChem (CID 71681528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).