3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene

C13H13ClS — CID 134924919

IUPAC3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESClc1ccccc1C1SC2C=CC1CC2
InChIInChI=1S/C13H13ClS/c14-12-4-2-1-3-11(12)13-9-5-7-10(15-13)8-6-9/h1-5,7,9-10,13H,6,8H2
InChIKeyUSJRUFIRGBKHOM-UHFFFAOYSA-N
MW236.77 g/mol
LogP4.46
Rot. Bonds1

About 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene

3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene (PubChem CID 134924919) has the molecular formula C13H13ClS and a molecular weight of 236.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
PubChem CID134924919
Molecular FormulaC13H13ClS
Molecular Weight236.77 g/mol
Exact Mass236.04
IUPAC Name3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESClc1ccccc1C1SC2C=CC1CC2
InChIInChI=1S/C13H13ClS/c14-12-4-2-1-3-11(12)13-9-5-7-10(15-13)8-6-9/h1-5,7,9-10,13H,6,8H2
InChIKeyUSJRUFIRGBKHOM-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene (CID 134924919) is 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene is Clc1ccccc1C1SC2C=CC1CC2.
What is the InChIKey of 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The InChIKey is USJRUFIRGBKHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS/c14-12-4-2-1-3-11(12)13-9-5-7-10(15-13)8-6-9/h1-5,7,9-10,13H,6,8H2.
What are the key properties of 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene has a molecular weight of 236.77 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 134924919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).