methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate

C18H18O2S — CID 11312570

IUPACmethyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(C)cc2)c2c1CC2
InChIInChI=1S/C18H18O2S/c1-11-4-6-12(7-5-11)15-10-16(21-3)17(18(19)20-2)14-9-8-13(14)15/h4-7,10H,8-9H2,1-3H3
InChIKeyZWHJKECJGAMBNE-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.27
Rot. Bonds3

About methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate

methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate (PubChem CID 11312570) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
PubChem CID11312570
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(C)cc2)c2c1CC2
InChIInChI=1S/C18H18O2S/c1-11-4-6-12(7-5-11)15-10-16(21-3)17(18(19)20-2)14-9-8-13(14)15/h4-7,10H,8-9H2,1-3H3
InChIKeyZWHJKECJGAMBNE-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate (CID 11312570) is methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate is COC(=O)c1c(SC)cc(-c2ccc(C)cc2)c2c1CC2.
What is the InChIKey of methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The InChIKey is ZWHJKECJGAMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-11-4-6-12(7-5-11)15-10-16(21-3)17(18(19)20-2)14-9-8-13(14)15/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate is sourced from PubChem (CID 11312570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).