ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate

C11H16O3S — CID 67075308

IUPACethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CSCC(C1)C2=O
InChIInChI=1S/C11H16O3S/c1-2-14-11(13)7-3-8-5-15-6-9(4-7)10(8)12/h7-9H,2-6H2,1H3
InChIKeyVNSRCYKIRONQPW-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.51
Rot. Bonds2

About ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate

ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 67075308) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID67075308
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CSCC(C1)C2=O
InChIInChI=1S/C11H16O3S/c1-2-14-11(13)7-3-8-5-15-6-9(4-7)10(8)12/h7-9H,2-6H2,1H3
InChIKeyVNSRCYKIRONQPW-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3,9-trioxo-3lambda6-thiabicyclo[3.3.1]nonane-7-carboxylate
CID 145915734
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
9-Oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
CID 67075190
4-Methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 138466110
Ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate
CID 166955213
(1R,5S,7R)-9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
CID 71755417
Methyl 3-(4-oxothian-3-yl)propanoate
CID 131852651

Frequently Asked Questions

What is the IUPAC name of ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate (CID 67075308) is ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1CC2CSCC(C1)C2=O.
What is the InChIKey of ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is VNSRCYKIRONQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-14-11(13)7-3-8-5-15-6-9(4-7)10(8)12/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 228.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 67075308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).