(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one

C19H25NO2S — CID 10449393

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one
SMILESCC(C)(C)c1cc(/C=C2\CC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NO2S/c1-18(2,3)13-8-11(7-12-10-15(23)20-17(12)22)9-14(16(13)21)19(4,5)6/h7-9,21H,10H2,1-6H3,(H,20,22,23)/b12-7+
InChIKeyIESQOZLTQCTSSB-KPKJPENVSA-N
MW331.48 g/mol
LogP4.22
Rot. Bonds1

About (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one (PubChem CID 10449393) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one
PubChem CID10449393
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one
SMILESCC(C)(C)c1cc(/C=C2\CC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NO2S/c1-18(2,3)13-8-11(7-12-10-15(23)20-17(12)22)9-14(16(13)21)19(4,5)6/h7-9,21H,10H2,1-6H3,(H,20,22,23)/b12-7+
InChIKeyIESQOZLTQCTSSB-KPKJPENVSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one (CID 10449393) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one is CC(C)(C)c1cc(/C=C2\CC(=S)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is IESQOZLTQCTSSB-KPKJPENVSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-18(2,3)13-8-11(7-12-10-15(23)20-17(12)22)9-14(16(13)21)19(4,5)6/h7-9,21H,10H2,1-6H3,(H,20,22,23)/b12-7+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 331.48 g/mol, XLogP of 4.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 10449393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).