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

C21H24O2S2 — CID 54583164

IUPAC(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCOc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C21H24O2S2/c1-20-9-10-21(24-11-12-25-21)14-17(20)6-5-16(19(20)22)13-15-3-7-18(23-2)8-4-15/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/b16-13+
InChIKeyMEOQSAKBRWHXPR-DTQAZKPQSA-N
MW372.56 g/mol
LogP5.34
Rot. Bonds2

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

(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54583164) has the molecular formula C21H24O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54583164
Molecular FormulaC21H24O2S2
Molecular Weight372.56 g/mol
Exact Mass372.12
IUPAC Name(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCOc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C21H24O2S2/c1-20-9-10-21(24-11-12-25-21)14-17(20)6-5-16(19(20)22)13-15-3-7-18(23-2)8-4-15/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/b16-13+
InChIKeyMEOQSAKBRWHXPR-DTQAZKPQSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54583164) is (2'E)-2'-[(4-methoxyphenyl)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-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is COc1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1.
What is the InChIKey of (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is MEOQSAKBRWHXPR-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H24O2S2/c1-20-9-10-21(24-11-12-25-21)14-17(20)6-5-16(19(20)22)13-15-3-7-18(23-2)8-4-15/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/b16-13+.
What are the key properties of (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 372.56 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54583164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).