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

C9H16O4S — CID 162411405

IUPACmethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
SMILESCOC(=O)CCCC(=O)C=S(C)(C)=O
InChIInChI=1S/C9H16O4S/c1-13-9(11)6-4-5-8(10)7-14(2,3)12/h7H,4-6H2,1-3H3
InChIKeyBNYWKTXJXDFHQJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.25
Rot. Bonds5

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

methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate (PubChem CID 162411405) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
PubChem CID162411405
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate
SMILESCOC(=O)CCCC(=O)C=S(C)(C)=O
InChIInChI=1S/C9H16O4S/c1-13-9(11)6-4-5-8(10)7-14(2,3)12/h7H,4-6H2,1-3H3
InChIKeyBNYWKTXJXDFHQJ-UHFFFAOYSA-N
XLogP0.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The IUPAC name of methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate (CID 162411405) is methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate.
What is the SMILES notation for methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The canonical SMILES for methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate is COC(=O)CCCC(=O)C=S(C)(C)=O.
What is the InChIKey of methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
The InChIKey is BNYWKTXJXDFHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-13-9(11)6-4-5-8(10)7-14(2,3)12/h7H,4-6H2,1-3H3.
What are the key properties of methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate?
methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate has a molecular weight of 220.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[dimethyl(oxo)-λ6-sulfanylidene]-5-oxohexanoate is sourced from PubChem (CID 162411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).