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

C21H24OS2 — CID 54586037

IUPAC(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C21H24OS2/c1-15-3-5-16(6-4-15)13-17-7-8-18-14-21(23-11-12-24-21)10-9-20(18,2)19(17)22/h3-6,13-14H,7-12H2,1-2H3/b17-13+
InChIKeyAFKOCTGKVSLVCH-GHRIWEEISA-N
MW356.56 g/mol
LogP5.64
Rot. Bonds1

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

(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54586037) has the molecular formula C21H24OS2 and a molecular weight of 356.56 g/mol. Its IUPAC name is (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54586037
Molecular FormulaC21H24OS2
Molecular Weight356.56 g/mol
Exact Mass356.13
IUPAC Name(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C21H24OS2/c1-15-3-5-16(6-4-15)13-17-7-8-18-14-21(23-11-12-24-21)10-9-20(18,2)19(17)22/h3-6,13-14H,7-12H2,1-2H3/b17-13+
InChIKeyAFKOCTGKVSLVCH-GHRIWEEISA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 55.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54586037) is (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]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'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is Cc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1.
What is the InChIKey of (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is AFKOCTGKVSLVCH-GHRIWEEISA-N. The full InChI is InChI=1S/C21H24OS2/c1-15-3-5-16(6-4-15)13-17-7-8-18-14-21(23-11-12-24-21)10-9-20(18,2)19(17)22/h3-6,13-14H,7-12H2,1-2H3/b17-13+.
What are the key properties of (2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 356.56 g/mol, XLogP of 5.64, 1 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'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54586037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).