2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane

C12H15BrO3S — CID 66473570

IUPAC2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane
SMILESO=S(CCC1OCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c13-10-2-4-11(5-3-10)17(14)9-6-12-15-7-1-8-16-12/h2-5,12H,1,6-9H2
InChIKeyQMPNAYCPVVMDNT-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane

2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane (PubChem CID 66473570) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane
PubChem CID66473570
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane
SMILESO=S(CCC1OCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c13-10-2-4-11(5-3-10)17(14)9-6-12-15-7-1-8-16-12/h2-5,12H,1,6-9H2
InChIKeyQMPNAYCPVVMDNT-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane (CID 66473570) is 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane is O=S(CCC1OCCCO1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane?
The InChIKey is QMPNAYCPVVMDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c13-10-2-4-11(5-3-10)17(14)9-6-12-15-7-1-8-16-12/h2-5,12H,1,6-9H2.
What are the key properties of 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane?
2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane has a molecular weight of 319.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane is sourced from PubChem (CID 66473570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).