5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H21NO4S — CID 168537541

IUPAC5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2SC(C)(C)C)C(=O)O1
InChIInChI=1S/C17H21NO4S/c1-16(2,3)23-13-9-7-6-8-12(13)18-10-11-14(19)21-17(4,5)22-15(11)20/h6-10,18H,1-5H3
InChIKeyBMHHLMXZQPKODF-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.71
Rot. Bonds3

About 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537541) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537541
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2SC(C)(C)C)C(=O)O1
InChIInChI=1S/C17H21NO4S/c1-16(2,3)23-13-9-7-6-8-12(13)18-10-11-14(19)21-17(4,5)22-15(11)20/h6-10,18H,1-5H3
InChIKeyBMHHLMXZQPKODF-UHFFFAOYSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537541) is 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2SC(C)(C)C)C(=O)O1.
What is the InChIKey of 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BMHHLMXZQPKODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-16(2,3)23-13-9-7-6-8-12(13)18-10-11-14(19)21-17(4,5)22-15(11)20/h6-10,18H,1-5H3.
What are the key properties of 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 335.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).