16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol

C18H18S — CID 10333165

IUPAC16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
SMILESCC1(C)C2c3ccccc3C(c3ccccc32)C1S
InChIInChI=1S/C18H18S/c1-18(2)16-13-9-5-3-7-11(13)15(17(18)19)12-8-4-6-10-14(12)16/h3-10,15-17,19H,1-2H3
InChIKeyAALLWPQIRUWASQ-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.60
Rot. Bonds

About 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol

16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol (PubChem CID 10333165) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol.

Molecular Properties

Compound Name16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
PubChem CID10333165
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
SMILESCC1(C)C2c3ccccc3C(c3ccccc32)C1S
InChIInChI=1S/C18H18S/c1-18(2)16-13-9-5-3-7-11(13)15(17(18)19)12-8-4-6-10-14(12)16/h3-10,15-17,19H,1-2H3
InChIKeyAALLWPQIRUWASQ-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-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 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The IUPAC name of 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol (CID 10333165) is 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol.
What is the SMILES notation for 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The canonical SMILES for 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol is CC1(C)C2c3ccccc3C(c3ccccc32)C1S.
What is the InChIKey of 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
The InChIKey is AALLWPQIRUWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S/c1-18(2)16-13-9-5-3-7-11(13)15(17(18)19)12-8-4-6-10-14(12)16/h3-10,15-17,19H,1-2H3.
What are the key properties of 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol?
16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol has a molecular weight of 266.41 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol is sourced from PubChem (CID 10333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).