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

C7H14O2S — CID 162406153

IUPAC1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one
SMILESCC(C)C(=O)C=S(C)(C)=O
InChIInChI=1S/C7H14O2S/c1-6(2)7(8)5-10(3,4)9/h5-6H,1-4H3
InChIKeyMZMBVZLJJFFNQB-UHFFFAOYSA-N
MW162.25 g/mol
LogP0.56
Rot. Bonds2

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

1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one (PubChem CID 162406153) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one
PubChem CID162406153
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one
SMILESCC(C)C(=O)C=S(C)(C)=O
InChIInChI=1S/C7H14O2S/c1-6(2)7(8)5-10(3,4)9/h5-6H,1-4H3
InChIKeyMZMBVZLJJFFNQB-UHFFFAOYSA-N
XLogP0.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.56
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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Related Compounds

1-[Dimethyl(oxo)-lambda6-sulfanylidene]propan-2-one
CID 58557871
1-[Dimethyl(oxo)-lambda6-sulfanylidene]-3,3-dimethylbutan-2-one
CID 130028520
1-Cyclopropyl-2-[dimethyl(oxo)-lambda6-sulfanylidene]ethanone
CID 162412430
3-Methyl-4-methylsulfinylbutan-2-one
CID 18731935
1-[Dimethyl(oxo)-lambda6-sulfanylidene]butan-2-one
CID 59421021
3-Methyl-4-sulfonylbutan-2-one
CID 90948786
2-Methyl-3-oxobutanethial
CID 152756167
3-Methylbutan-2-one;methylsulfinylmethane
CID 159886816
3-Methyl-2-oxobutane-1-sulfinate
CID 170100051
3-Methyl-1-sulfonylbutan-2-one
CID 19759173
1-Ethylsulfinyl-3-methylbutan-2-one
CID 79393603
3-Methyl-1-methylsulfinylbutan-2-one
CID 79396549

Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one?
The IUPAC name of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one (CID 162406153) is 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one.
What is the SMILES notation for 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one?
The canonical SMILES for 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one is CC(C)C(=O)C=S(C)(C)=O.
What is the InChIKey of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one?
The InChIKey is MZMBVZLJJFFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(2)7(8)5-10(3,4)9/h5-6H,1-4H3.
What are the key properties of 1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one?
1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one has a molecular weight of 162.25 g/mol, XLogP of 0.56, 2 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-methylbutan-2-one is sourced from PubChem (CID 162406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).