1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione

C15H17NS — CID 3398163

IUPAC1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione
SMILESCC1=C(C)C2(C)c3ccccc3NC(=S)C12C
InChIInChI=1S/C15H17NS/c1-9-10(2)15(4)13(17)16-12-8-6-5-7-11(12)14(9,15)3/h5-8H,1-4H3,(H,16,17)
InChIKeyIEZZRTGTJVRZEY-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.05
Rot. Bonds

About 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione

1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione (PubChem CID 3398163) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione.

Molecular Properties

Compound Name1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione
PubChem CID3398163
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione
SMILESCC1=C(C)C2(C)c3ccccc3NC(=S)C12C
InChIInChI=1S/C15H17NS/c1-9-10(2)15(4)13(17)16-12-8-6-5-7-11(12)14(9,15)3/h5-8H,1-4H3,(H,16,17)
InChIKeyIEZZRTGTJVRZEY-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione?
The IUPAC name of 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione (CID 3398163) is 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione.
What is the SMILES notation for 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione?
The canonical SMILES for 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione is CC1=C(C)C2(C)c3ccccc3NC(=S)C12C.
What is the InChIKey of 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione?
The InChIKey is IEZZRTGTJVRZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-9-10(2)15(4)13(17)16-12-8-6-5-7-11(12)14(9,15)3/h5-8H,1-4H3,(H,16,17).
What are the key properties of 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione?
1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione has a molecular weight of 243.38 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione is sourced from PubChem (CID 3398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).