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

C15H15IO2S — CID 11361155

IUPACmethyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIInChI=1S/C15H15IO2S/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3
InChIKeyFSVIUGSBUWZZTL-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.89
Rot. Bonds2

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

methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11361155) has the molecular formula C15H15IO2S and a molecular weight of 386.25 g/mol. Its IUPAC name is methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11361155
Molecular FormulaC15H15IO2S
Molecular Weight386.25 g/mol
Exact Mass385.98
IUPAC Namemethyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIInChI=1S/C15H15IO2S/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3
InChIKeyFSVIUGSBUWZZTL-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11361155) is methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2.
What is the InChIKey of methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FSVIUGSBUWZZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO2S/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3.
What are the key properties of methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11361155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).