2-(3-bromophenyl)sulfanyl-1,4-dioxane

C10H11BrO2S — CID 162413975

IUPAC2-(3-bromophenyl)sulfanyl-1,4-dioxane
SMILESBrc1cccc(SC2COCCO2)c1
InChIInChI=1S/C10H11BrO2S/c11-8-2-1-3-9(6-8)14-10-7-12-4-5-13-10/h1-3,6,10H,4-5,7H2
InChIKeyCBYKUCMZPYHCBR-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.91
Rot. Bonds2

About 2-(3-bromophenyl)sulfanyl-1,4-dioxane

2-(3-bromophenyl)sulfanyl-1,4-dioxane (PubChem CID 162413975) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1,4-dioxane.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1,4-dioxane
PubChem CID162413975
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name2-(3-bromophenyl)sulfanyl-1,4-dioxane
SMILESBrc1cccc(SC2COCCO2)c1
InChIInChI=1S/C10H11BrO2S/c11-8-2-1-3-9(6-8)14-10-7-12-4-5-13-10/h1-3,6,10H,4-5,7H2
InChIKeyCBYKUCMZPYHCBR-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1,4-dioxane?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1,4-dioxane (CID 162413975) is 2-(3-bromophenyl)sulfanyl-1,4-dioxane.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1,4-dioxane?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1,4-dioxane is Brc1cccc(SC2COCCO2)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1,4-dioxane?
The InChIKey is CBYKUCMZPYHCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-8-2-1-3-9(6-8)14-10-7-12-4-5-13-10/h1-3,6,10H,4-5,7H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1,4-dioxane?
2-(3-bromophenyl)sulfanyl-1,4-dioxane has a molecular weight of 275.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1,4-dioxane is sourced from PubChem (CID 162413975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).