1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one

C8H16O2S — CID 130028520

IUPAC1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C=S(C)(C)=O
InChIInChI=1S/C8H16O2S/c1-8(2,3)7(9)6-11(4,5)10/h6H,1-5H3
InChIKeyPOKCAYNCFBAOHE-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.95
Rot. Bonds1

About 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one

1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one (PubChem CID 130028520) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one
PubChem CID130028520
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C=S(C)(C)=O
InChIInChI=1S/C8H16O2S/c1-8(2,3)7(9)6-11(4,5)10/h6H,1-5H3
InChIKeyPOKCAYNCFBAOHE-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one (CID 130028520) is 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C=S(C)(C)=O.
What is the InChIKey of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one?
The InChIKey is POKCAYNCFBAOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2,3)7(9)6-11(4,5)10/h6H,1-5H3.
What are the key properties of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one?
1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one has a molecular weight of 176.28 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(oxo)-λ6-sulfanylidene]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 130028520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).