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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Related Compounds

Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Methyl 7-oxo-1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 16038244
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
Dujbcnnyaxtafd-uhfffaoysa-
CID 44631685
Methyl 4-methyl-3-oxothiane-2-carboxylate
CID 21519989
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
CID 54506284
Methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
CID 59403235
Methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate
CID 91121028
[2,2-Bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate
CID 10978739
Ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate
CID 11822346
Ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate
CID 13464209
1,5-Dithiaspiro[5.5]undecane-9-carboxylic Acid Ethyl Ester
CID 13464210

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).