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

C24H30OS2 — CID 54581172

IUPAC(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccc(C(C)(C)C)cc1)C2=O)SCCS3
InChIInChI=1S/C24H30OS2/c1-22(2,3)19-8-5-17(6-9-19)15-18-7-10-20-16-24(26-13-14-27-24)12-11-23(20,4)21(18)25/h5-6,8-9,15-16H,7,10-14H2,1-4H3/b18-15+
InChIKeyNOBDZLMDWASOAJ-OBGWFSINSA-N
MW398.64 g/mol
LogP6.63
Rot. Bonds1

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

(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54581172) has the molecular formula C24H30OS2 and a molecular weight of 398.64 g/mol. Its IUPAC name is (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54581172
Molecular FormulaC24H30OS2
Molecular Weight398.64 g/mol
Exact Mass398.17
IUPAC Name(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCC12CCC3(C=C1CC/C(=C\c1ccc(C(C)(C)C)cc1)C2=O)SCCS3
InChIInChI=1S/C24H30OS2/c1-22(2,3)19-8-5-17(6-9-19)15-18-7-10-20-16-24(26-13-14-27-24)12-11-23(20,4)21(18)25/h5-6,8-9,15-16H,7,10-14H2,1-4H3/b18-15+
InChIKeyNOBDZLMDWASOAJ-OBGWFSINSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 56.63
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-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54581172) is (2'E)-2'-[(4-tert-butylphenyl)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-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CC12CCC3(C=C1CC/C(=C\c1ccc(C(C)(C)C)cc1)C2=O)SCCS3.
What is the InChIKey of (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is NOBDZLMDWASOAJ-OBGWFSINSA-N. The full InChI is InChI=1S/C24H30OS2/c1-22(2,3)19-8-5-17(6-9-19)15-18-7-10-20-16-24(26-13-14-27-24)12-11-23(20,4)21(18)25/h5-6,8-9,15-16H,7,10-14H2,1-4H3/b18-15+.
What are the key properties of (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 398.64 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54581172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).