methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate

C10H14O3S2 — CID 91121028

IUPACmethyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)SCCS2
InChIInChI=1S/C10H14O3S2/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3
InChIKeyVQECDTXDTZCDDV-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.70
Rot. Bonds1

About methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate

methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate (PubChem CID 91121028) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate
PubChem CID91121028
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Namemethyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)C1CC2(CCC1=O)SCCS2
InChIInChI=1S/C10H14O3S2/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3
InChIKeyVQECDTXDTZCDDV-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.70
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 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate (CID 91121028) is methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate is COC(=O)C1CC2(CCC1=O)SCCS2.
What is the InChIKey of methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate?
The InChIKey is VQECDTXDTZCDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3.
What are the key properties of methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate?
methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-1,4-dithiaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 91121028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).