methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate

C11H14O3S — CID 170693521

IUPACmethyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)C1CSC2(CCC2)CC1=C=O
InChIInChI=1S/C11H14O3S/c1-14-10(13)9-7-15-11(3-2-4-11)5-8(9)6-12/h9H,2-5,7H2,1H3
InChIKeyTVTBHOABGXBRDC-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.59
Rot. Bonds1

About methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate

methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate (PubChem CID 170693521) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate
PubChem CID170693521
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)C1CSC2(CCC2)CC1=C=O
InChIInChI=1S/C11H14O3S/c1-14-10(13)9-7-15-11(3-2-4-11)5-8(9)6-12/h9H,2-5,7H2,1H3
InChIKeyTVTBHOABGXBRDC-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate (CID 170693521) is methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate is COC(=O)C1CSC2(CCC2)CC1=C=O.
What is the InChIKey of methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate?
The InChIKey is TVTBHOABGXBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-10(13)9-7-15-11(3-2-4-11)5-8(9)6-12/h9H,2-5,7H2,1H3.
What are the key properties of methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate?
methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 170693521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).