ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate

C10H18O4S — CID 90805052

IUPACethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
SMILESCCOC(=O)CCCC(=O)C=S(C)(C)=O
InChIInChI=1S/C10H18O4S/c1-4-14-10(12)7-5-6-9(11)8-15(2,3)13/h8H,4-7H2,1-3H3
InChIKeyTXBXXOVWPPSHPZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.64
Rot. Bonds6

About ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate

ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate (PubChem CID 90805052) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
PubChem CID90805052
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
SMILESCCOC(=O)CCCC(=O)C=S(C)(C)=O
InChIInChI=1S/C10H18O4S/c1-4-14-10(12)7-5-6-9(11)8-15(2,3)13/h8H,4-7H2,1-3H3
InChIKeyTXBXXOVWPPSHPZ-UHFFFAOYSA-N
XLogP0.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Methyl 6-[dimethyl(oxo)-lambda6-sulfanylidene]-5-oxohexanoate
CID 162411405
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Ethyl 5-oxo-2-sulfanylhexanoate
CID 173340471
Methyl 5-oxo-2-sulfinylhexanoate
CID 175557255
Ethyl 1,5-dioxothiane-2-carboxylate
CID 119053676
ethyl (1S,2S)-1,5-dioxothiane-2-carboxylate
CID 124676769
ethyl (1S,2R)-1,5-dioxothiane-2-carboxylate
CID 124676770
ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate
CID 124676771
ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate
CID 124676772

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The IUPAC name of ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate (CID 90805052) is ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate.
What is the SMILES notation for ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The canonical SMILES for ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate is CCOC(=O)CCCC(=O)C=S(C)(C)=O.
What is the InChIKey of ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The InChIKey is TXBXXOVWPPSHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-14-10(12)7-5-6-9(11)8-15(2,3)13/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate has a molecular weight of 234.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate is sourced from PubChem (CID 90805052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).