(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one

C22H24OS2 — CID 54586065

IUPAC(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\C=C\c1ccccc1)C2=O)SCCS3
InChIInChI=1S/C22H24OS2/c1-21-12-13-22(24-14-15-25-22)16-19(21)11-10-18(20(21)23)9-5-8-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3/b8-5+,18-9+
InChIKeyJFRKMCVUMGBDCG-HYZSBJHASA-N
MW368.57 g/mol
LogP5.89
Rot. Bonds2

About (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one

(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54586065) has the molecular formula C22H24OS2 and a molecular weight of 368.57 g/mol. Its IUPAC name is (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54586065
Molecular FormulaC22H24OS2
Molecular Weight368.57 g/mol
Exact Mass368.13
IUPAC Name(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\C=C\c1ccccc1)C2=O)SCCS3
InChIInChI=1S/C22H24OS2/c1-21-12-13-22(24-14-15-25-22)16-19(21)11-10-18(20(21)23)9-5-8-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3/b8-5+,18-9+
InChIKeyJFRKMCVUMGBDCG-HYZSBJHASA-N
XLogP5.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one 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'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54586065) is (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CC12CCC3(C=C1CC/C(=C\C=C\c1ccccc1)C2=O)SCCS3.
What is the InChIKey of (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is JFRKMCVUMGBDCG-HYZSBJHASA-N. The full InChI is InChI=1S/C22H24OS2/c1-21-12-13-22(24-14-15-25-22)16-19(21)11-10-18(20(21)23)9-5-8-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3/b8-5+,18-9+.
What are the key properties of (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 368.57 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54586065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).