methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

C15H14O3S — CID 72751296

IUPACmethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCOC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C15H14O3S/c1-18-14(17)15-10(7-8-12(15)16)9-13(15)19-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyJZPJBJYZVSIMPI-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate

methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (PubChem CID 72751296) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
PubChem CID72751296
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Namemethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
SMILESCOC(=O)C12C(=O)CCC1C=C2Sc1ccccc1
InChIInChI=1S/C15H14O3S/c1-18-14(17)15-10(7-8-12(15)16)9-13(15)19-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyJZPJBJYZVSIMPI-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
methyl 4-oxo-3,5-dihydro-2H-1-benzothiepine-5-carboxylate
CID 16202377
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
Tert-butyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 135065898
Methyl 2-oxo-1-(2-(phenylthio)ethyl)cyclopentanecarboxylate
CID 365781
methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate
CID 11108664
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The IUPAC name of methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate (CID 72751296) is methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The canonical SMILES for methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is COC(=O)C12C(=O)CCC1C=C2Sc1ccccc1.
What is the InChIKey of methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
The InChIKey is JZPJBJYZVSIMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-18-14(17)15-10(7-8-12(15)16)9-13(15)19-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate?
methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate is sourced from PubChem (CID 72751296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).