5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione

C15H20OS — CID 89204182

IUPAC5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione
SMILESC=C1C(=S)OC2C3=C(C)CCCC3(C)CCC12
InChIInChI=1S/C15H20OS/c1-9-5-4-7-15(3)8-6-11-10(2)14(17)16-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3
InChIKeyOXWPVNUXLRJERU-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.19
Rot. Bonds

About 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione

5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione (PubChem CID 89204182) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione.

Molecular Properties

Compound Name5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione
PubChem CID89204182
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione
SMILESC=C1C(=S)OC2C3=C(C)CCCC3(C)CCC12
InChIInChI=1S/C15H20OS/c1-9-5-4-7-15(3)8-6-11-10(2)14(17)16-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3
InChIKeyOXWPVNUXLRJERU-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione 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 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione?
The IUPAC name of 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione (CID 89204182) is 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione.
What is the SMILES notation for 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione?
The canonical SMILES for 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione is C=C1C(=S)OC2C3=C(C)CCCC3(C)CCC12.
What is the InChIKey of 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione?
The InChIKey is OXWPVNUXLRJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-9-5-4-7-15(3)8-6-11-10(2)14(17)16-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3.
What are the key properties of 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione?
5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione has a molecular weight of 248.39 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-thione is sourced from PubChem (CID 89204182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).