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

C20H20Cl2OS2 — CID 54580178

IUPAC(2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)SCCS3
InChIInChI=1S/C20H20Cl2OS2/c1-19-6-7-20(24-8-9-25-20)12-15(19)4-3-14(18(19)23)10-13-2-5-16(21)17(22)11-13/h2,5,10-12H,3-4,6-9H2,1H3/b14-10+
InChIKeyKWARJRDWYZWFSX-GXDHUFHOSA-N
MW411.42 g/mol
LogP6.64
Rot. Bonds1

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

(2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54580178) has the molecular formula C20H20Cl2OS2 and a molecular weight of 411.42 g/mol. Its IUPAC name is (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54580178
Molecular FormulaC20H20Cl2OS2
Molecular Weight411.42 g/mol
Exact Mass410.03
IUPAC Name(2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)SCCS3
InChIInChI=1S/C20H20Cl2OS2/c1-19-6-7-20(24-8-9-25-20)12-15(19)4-3-14(18(19)23)10-13-2-5-16(21)17(22)11-13/h2,5,10-12H,3-4,6-9H2,1H3/b14-10+
InChIKeyKWARJRDWYZWFSX-GXDHUFHOSA-N
XLogP6.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.64
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)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54580178) is (2'E)-2'-[(3,4-dichlorophenyl)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'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CC12CCC3(C=C1CC/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)SCCS3.
What is the InChIKey of (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is KWARJRDWYZWFSX-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H20Cl2OS2/c1-19-6-7-20(24-8-9-25-20)12-15(19)4-3-14(18(19)23)10-13-2-5-16(21)17(22)11-13/h2,5,10-12H,3-4,6-9H2,1H3/b14-10+.
What are the key properties of (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 411.42 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-[(3,4-dichlorophenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54580178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).