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

C22H26OS2 — CID 54583135

IUPAC(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCCc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C22H26OS2/c1-3-16-4-6-17(7-5-16)14-18-8-9-19-15-22(24-12-13-25-22)11-10-21(19,2)20(18)23/h4-7,14-15H,3,8-13H2,1-2H3/b18-14+
InChIKeyTVRWCRNFAMCNOQ-NBVRZTHBSA-N
MW370.58 g/mol
LogP5.90
Rot. Bonds2

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

(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54583135) has the molecular formula C22H26OS2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54583135
Molecular FormulaC22H26OS2
Molecular Weight370.58 g/mol
Exact Mass370.14
IUPAC Name(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCCc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C22H26OS2/c1-3-16-4-6-17(7-5-16)14-18-8-9-19-15-22(24-12-13-25-22)11-10-21(19,2)20(18)23/h4-7,14-15H,3,8-13H2,1-2H3/b18-14+
InChIKeyTVRWCRNFAMCNOQ-NBVRZTHBSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 55.90
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)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54583135) is (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CCc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1.
What is the InChIKey of (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is TVRWCRNFAMCNOQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H26OS2/c1-3-16-4-6-17(7-5-16)14-18-8-9-19-15-22(24-12-13-25-22)11-10-21(19,2)20(18)23/h4-7,14-15H,3,8-13H2,1-2H3/b18-14+.
What are the key properties of (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 370.58 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54583135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).