Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate

C15H16O3S — CID 44422789

IUPACmethyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CC2CCC1S2=O)C3=CC=CC=C3
InChIInChI=1S/C15H16O3S/c1-18-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)19(11)17/h2-6,11,13H,7-9H2,1H3
InChIKeyCKWPMAZZBMOCAS-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.40
Rot. Bonds3

About Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate

Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 44422789) has the molecular formula C15H16O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound NameMethyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID44422789
Molecular FormulaC15H16O3S
Molecular Weight276.40 g/mol
Exact Mass276.08
IUPAC Namemethyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CC2CCC1S2=O)C3=CC=CC=C3
InChIInChI=1S/C15H16O3S/c1-18-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)19(11)17/h2-6,11,13H,7-9H2,1H3
InChIKeyCKWPMAZZBMOCAS-UHFFFAOYSA-N
XLogP1.40
TPSA62.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity435

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 44422789) is methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(CC2CCC1S2=O)C3=CC=CC=C3.
What is the InChIKey of Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is CKWPMAZZBMOCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-18-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)19(11)17/h2-6,11,13H,7-9H2,1H3.
What are the key properties of Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 44422789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).