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

C22H27NOS2 — CID 54586066

IUPAC(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCN(C)c1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C22H27NOS2/c1-21-10-11-22(25-12-13-26-22)15-18(21)7-6-17(20(21)24)14-16-4-8-19(9-5-16)23(2)3/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/b17-14+
InChIKeyULJJBXSNFCMXQU-SAPNQHFASA-N
MW385.60 g/mol
LogP5.40
Rot. Bonds2

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

(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (PubChem CID 54586066) has the molecular formula C22H27NOS2 and a molecular weight of 385.60 g/mol. Its IUPAC name is (2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
PubChem CID54586066
Molecular FormulaC22H27NOS2
Molecular Weight385.60 g/mol
Exact Mass385.15
IUPAC Name(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
SMILESCN(C)c1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1
InChIInChI=1S/C22H27NOS2/c1-21-10-11-22(25-12-13-26-22)15-18(21)7-6-17(20(21)24)14-16-4-8-19(9-5-16)23(2)3/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/b17-14+
InChIKeyULJJBXSNFCMXQU-SAPNQHFASA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The IUPAC name of (2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one (CID 54586066) is (2'E)-2'-[[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The canonical SMILES for (2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is CN(C)c1ccc(/C=C2\CCC3=CC4(CCC3(C)C2=O)SCCS4)cc1.
What is the InChIKey of (2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
The InChIKey is ULJJBXSNFCMXQU-SAPNQHFASA-N. The full InChI is InChI=1S/C22H27NOS2/c1-21-10-11-22(25-12-13-26-22)15-18(21)7-6-17(20(21)24)14-16-4-8-19(9-5-16)23(2)3/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/b17-14+.
What are the key properties of (2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one?
(2'E)-2'-[[4-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one has a molecular weight of 385.60 g/mol, XLogP of 5.40, 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-(dimethylamino)phenyl]methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one is sourced from PubChem (CID 54586066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).