2-cyclooctyl-2-methylpropanedithioic acid

C12H22S2 — CID 166686037

IUPAC2-cyclooctyl-2-methylpropanedithioic acid
SMILESCC(C)(C(=S)S)C1CCCCCCC1
InChIInChI=1S/C12H22S2/c1-12(2,11(13)14)10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyFTJGVLLIJLQAAO-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.63
Rot. Bonds2

About 2-cyclooctyl-2-methylpropanedithioic acid

2-cyclooctyl-2-methylpropanedithioic acid (PubChem CID 166686037) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-cyclooctyl-2-methylpropanedithioic acid.

Molecular Properties

Compound Name2-cyclooctyl-2-methylpropanedithioic acid
PubChem CID166686037
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-cyclooctyl-2-methylpropanedithioic acid
SMILESCC(C)(C(=S)S)C1CCCCCCC1
InChIInChI=1S/C12H22S2/c1-12(2,11(13)14)10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyFTJGVLLIJLQAAO-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-cyclooctyl-2-methylpropanedithioic 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 2-cyclooctyl-2-methylpropanedithioic acid?
The IUPAC name of 2-cyclooctyl-2-methylpropanedithioic acid (CID 166686037) is 2-cyclooctyl-2-methylpropanedithioic acid.
What is the SMILES notation for 2-cyclooctyl-2-methylpropanedithioic acid?
The canonical SMILES for 2-cyclooctyl-2-methylpropanedithioic acid is CC(C)(C(=S)S)C1CCCCCCC1.
What is the InChIKey of 2-cyclooctyl-2-methylpropanedithioic acid?
The InChIKey is FTJGVLLIJLQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-12(2,11(13)14)10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-cyclooctyl-2-methylpropanedithioic acid?
2-cyclooctyl-2-methylpropanedithioic acid has a molecular weight of 230.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-2-methylpropanedithioic acid is sourced from PubChem (CID 166686037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).