(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene

C13H13BrO2S — CID 11823133

IUPAC(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESBrC1C=C[C@H]2O[C@@H]1O[C@@H]2CSc1ccccc1
InChIInChI=1S/C13H13BrO2S/c14-10-6-7-11-12(16-13(10)15-11)8-17-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10?,11-,12-,13-/m1/s1
InChIKeyKTENPEYXOCBVAV-KIGPFUIMSA-N
MW313.22 g/mol
LogP3.22
Rot. Bonds3

About (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene

(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene (PubChem CID 11823133) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene
PubChem CID11823133
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESBrC1C=C[C@H]2O[C@@H]1O[C@@H]2CSc1ccccc1
InChIInChI=1S/C13H13BrO2S/c14-10-6-7-11-12(16-13(10)15-11)8-17-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10?,11-,12-,13-/m1/s1
InChIKeyKTENPEYXOCBVAV-KIGPFUIMSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene (CID 11823133) is (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene is BrC1C=C[C@H]2O[C@@H]1O[C@@H]2CSc1ccccc1.
What is the InChIKey of (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The InChIKey is KTENPEYXOCBVAV-KIGPFUIMSA-N. The full InChI is InChI=1S/C13H13BrO2S/c14-10-6-7-11-12(16-13(10)15-11)8-17-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10?,11-,12-,13-/m1/s1.
What are the key properties of (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
(1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene has a molecular weight of 313.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-4-bromo-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 11823133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).