methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate

C11H16O3S — CID 171951556

IUPACmethyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
SMILESCOC(=O)C=C1CC2CCCC(C1)S2=O
InChIInChI=1S/C11H16O3S/c1-14-11(12)7-8-5-9-3-2-4-10(6-8)15(9)13/h7,9-10H,2-6H2,1H3/b8-7-
InChIKeyMEUIZDTXCHGNPK-FPLPWBNLSA-N
MW228.31 g/mol
LogP1.55
Rot. Bonds1

About methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate

methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate (PubChem CID 171951556) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
PubChem CID171951556
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namemethyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
SMILESCOC(=O)C=C1CC2CCCC(C1)S2=O
InChIInChI=1S/C11H16O3S/c1-14-11(12)7-8-5-9-3-2-4-10(6-8)15(9)13/h7,9-10H,2-6H2,1H3/b8-7-
InChIKeyMEUIZDTXCHGNPK-FPLPWBNLSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate?
The IUPAC name of methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate (CID 171951556) is methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate.
What is the SMILES notation for methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate?
The canonical SMILES for methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate is COC(=O)C=C1CC2CCCC(C1)S2=O.
What is the InChIKey of methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate?
The InChIKey is MEUIZDTXCHGNPK-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H16O3S/c1-14-11(12)7-8-5-9-3-2-4-10(6-8)15(9)13/h7,9-10H,2-6H2,1H3/b8-7-.
What are the key properties of methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate?
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate has a molecular weight of 228.31 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate is sourced from PubChem (CID 171951556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).