methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate

C15H14Cl2O2S — CID 11163292

IUPACmethyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIInChI=1S/C15H14Cl2O2S/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)8-2-4-11(16)12(17)6-8/h2,4,6,9,13H,3,5,7H2,1H3
InChIKeyXDVKKPZOVYWLDP-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.59
Rot. Bonds2

About methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11163292) has the molecular formula C15H14Cl2O2S and a molecular weight of 329.25 g/mol. Its IUPAC name is methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11163292
Molecular FormulaC15H14Cl2O2S
Molecular Weight329.25 g/mol
Exact Mass328.01
IUPAC Namemethyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIInChI=1S/C15H14Cl2O2S/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)8-2-4-11(16)12(17)6-8/h2,4,6,9,13H,3,5,7H2,1H3
InChIKeyXDVKKPZOVYWLDP-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11163292) is methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2.
What is the InChIKey of methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XDVKKPZOVYWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2S/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)8-2-4-11(16)12(17)6-8/h2,4,6,9,13H,3,5,7H2,1H3.
What are the key properties of methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 329.25 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11163292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).