1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol

C10H14S — CID 122497305

IUPAC1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol
SMILESSC1C=CCC2CC=CCC12
InChIInChI=1S/C10H14S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-11H,4-6H2
InChIKeyUBUPBOOQDAIOSM-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.83
Rot. Bonds

About 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol

1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol (PubChem CID 122497305) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol.

Molecular Properties

Compound Name1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol
PubChem CID122497305
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol
SMILESSC1C=CCC2CC=CCC12
InChIInChI=1S/C10H14S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-11H,4-6H2
InChIKeyUBUPBOOQDAIOSM-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol 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 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol?
The IUPAC name of 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol (CID 122497305) is 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol.
What is the SMILES notation for 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol?
The canonical SMILES for 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol is SC1C=CCC2CC=CCC12.
What is the InChIKey of 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol?
The InChIKey is UBUPBOOQDAIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,7-11H,4-6H2.
What are the key properties of 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol?
1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol has a molecular weight of 166.29 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5,8,8a-hexahydronaphthalene-1-thiol is sourced from PubChem (CID 122497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).