methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate

C11H16O3S2 — CID 90940957

IUPACmethyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)SCCCS2
InChIInChI=1S/C11H16O3S2/c1-14-10(13)8-7-11(4-3-9(8)12)15-5-2-6-16-11/h8H,2-7H2,1H3
InChIKeySLVDMVBIRNXCLR-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.10
Rot. Bonds1

About methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate

methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate (PubChem CID 90940957) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate
PubChem CID90940957
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Namemethyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)SCCCS2
InChIInChI=1S/C11H16O3S2/c1-14-10(13)8-7-11(4-3-9(8)12)15-5-2-6-16-11/h8H,2-7H2,1H3
InChIKeySLVDMVBIRNXCLR-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate?
The IUPAC name of methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate (CID 90940957) is methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate.
What is the SMILES notation for methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate?
The canonical SMILES for methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate is COC(=O)C1CC2(CCC1=O)SCCCS2.
What is the InChIKey of methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate?
The InChIKey is SLVDMVBIRNXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-14-10(13)8-7-11(4-3-9(8)12)15-5-2-6-16-11/h8H,2-7H2,1H3.
What are the key properties of methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate?
methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate has a molecular weight of 260.38 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate is sourced from PubChem (CID 90940957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).