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

C20H22OS2 — CID 51351480

IUPAC(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccccc1)C2=O)SCCS3
InChIInChI=1S/C20H22OS2/c1-19-9-10-20(22-11-12-23-20)14-17(19)8-7-16(18(19)21)13-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/b16-13+
InChIKeySYQGXDGKLHKYPQ-DTQAZKPQSA-N
MW342.53 g/mol
LogP5.34
Rot. Bonds1

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

(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 51351480) has the molecular formula C20H22OS2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID51351480
Molecular FormulaC20H22OS2
Molecular Weight342.53 g/mol
Exact Mass342.11
IUPAC Name(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccccc1)C2=O)SCCS3
InChIInChI=1S/C20H22OS2/c1-19-9-10-20(22-11-12-23-20)14-17(19)8-7-16(18(19)21)13-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/b16-13+
InChIKeySYQGXDGKLHKYPQ-DTQAZKPQSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.34
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'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 51351480) is (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.
What is the SMILES notation for (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CC12CCC3(C=C1CC/C(=C\c1ccccc1)C2=O)SCCS3.
What is the InChIKey of (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is SYQGXDGKLHKYPQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H22OS2/c1-19-9-10-20(22-11-12-23-20)14-17(19)8-7-16(18(19)21)13-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/b16-13+.
What are the key properties of (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 342.53 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 51351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).