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

C24H24OS2 — CID 54584157

IUPAC(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3
InChIInChI=1S/C24H24OS2/c1-23-11-12-24(26-13-14-27-24)16-20(23)10-9-19(22(23)25)15-18-7-4-6-17-5-2-3-8-21(17)18/h2-8,15-16H,9-14H2,1H3/b19-15+
InChIKeyBGOCJRFHBHYXIZ-XDJHFCHBSA-N
MW392.59 g/mol
LogP6.49
Rot. Bonds1

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

(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54584157) has the molecular formula C24H24OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54584157
Molecular FormulaC24H24OS2
Molecular Weight392.59 g/mol
Exact Mass392.13
IUPAC Name(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3
InChIInChI=1S/C24H24OS2/c1-23-11-12-24(26-13-14-27-24)16-20(23)10-9-19(22(23)25)15-18-7-4-6-17-5-2-3-8-21(17)18/h2-8,15-16H,9-14H2,1H3/b19-15+
InChIKeyBGOCJRFHBHYXIZ-XDJHFCHBSA-N
XLogP6.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.49
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'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54584157) is (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)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'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CC12CCC3(C=C1CC/C(=C\c1cccc4ccccc14)C2=O)SCCS3.
What is the InChIKey of (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is BGOCJRFHBHYXIZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H24OS2/c1-23-11-12-24(26-13-14-27-24)16-20(23)10-9-19(22(23)25)15-18-7-4-6-17-5-2-3-8-21(17)18/h2-8,15-16H,9-14H2,1H3/b19-15+.
What are the key properties of (2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 392.59 g/mol, XLogP of 6.49, 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'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).