(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one

C14H20O2S2 — CID 134988049

IUPAC(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\SC=C(C(=O)C(C)(C)C)S1
InChIInChI=1S/C14H20O2S2/c1-13(2,3)10(15)7-11-17-8-9(18-11)12(16)14(4,5)6/h7-8H,1-6H3/b11-7+
InChIKeyZDUMGALMERBXFH-YRNVUSSQSA-N
MW284.45 g/mol
LogP4.38
Rot. Bonds2

About (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one

(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one (PubChem CID 134988049) has the molecular formula C14H20O2S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one
PubChem CID134988049
Molecular FormulaC14H20O2S2
Molecular Weight284.45 g/mol
Exact Mass284.09
IUPAC Name(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\SC=C(C(=O)C(C)(C)C)S1
InChIInChI=1S/C14H20O2S2/c1-13(2,3)10(15)7-11-17-8-9(18-11)12(16)14(4,5)6/h7-8H,1-6H3/b11-7+
InChIKeyZDUMGALMERBXFH-YRNVUSSQSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one?
The IUPAC name of (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one (CID 134988049) is (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one?
The canonical SMILES for (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)/C=C1\SC=C(C(=O)C(C)(C)C)S1.
What is the InChIKey of (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one?
The InChIKey is ZDUMGALMERBXFH-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H20O2S2/c1-13(2,3)10(15)7-11-17-8-9(18-11)12(16)14(4,5)6/h7-8H,1-6H3/b11-7+.
What are the key properties of (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one?
(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one has a molecular weight of 284.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 134988049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).