benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate

C15H16O2S — CID 134924715

IUPACbenzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESO=C(OCc1ccccc1)C1SC2C=CC1CC2
InChIInChI=1S/C15H16O2S/c16-15(17-10-11-4-2-1-3-5-11)14-12-6-8-13(18-14)9-7-12/h1-6,8,12-14H,7,9-10H2
InChIKeyNVJJDHRPLBEOID-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.18
Rot. Bonds3

About benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate

benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 134924715) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID134924715
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Namebenzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESO=C(OCc1ccccc1)C1SC2C=CC1CC2
InChIInChI=1S/C15H16O2S/c16-15(17-10-11-4-2-1-3-5-11)14-12-6-8-13(18-14)9-7-12/h1-6,8,12-14H,7,9-10H2
InChIKeyNVJJDHRPLBEOID-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 134924715) is benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate is O=C(OCc1ccccc1)C1SC2C=CC1CC2.
What is the InChIKey of benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is NVJJDHRPLBEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c16-15(17-10-11-4-2-1-3-5-11)14-12-6-8-13(18-14)9-7-12/h1-6,8,12-14H,7,9-10H2.
What are the key properties of benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 134924715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).