4-(4-bromophenoxy)thiane

C11H13BrOS — CID 134090229

IUPAC4-(4-bromophenoxy)thiane
SMILESBrc1ccc(OC2CCSCC2)cc1
InChIInChI=1S/C11H13BrOS/c12-9-1-3-10(4-2-9)13-11-5-7-14-8-6-11/h1-4,11H,5-8H2
InChIKeyWEIZNZPANCVCFG-UHFFFAOYSA-N
MW273.19 g/mol
LogP3.72
Rot. Bonds2

About 4-(4-bromophenoxy)thiane

4-(4-bromophenoxy)thiane (PubChem CID 134090229) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-(4-bromophenoxy)thiane.

Molecular Properties

Compound Name4-(4-bromophenoxy)thiane
PubChem CID134090229
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name4-(4-bromophenoxy)thiane
SMILESBrc1ccc(OC2CCSCC2)cc1
InChIInChI=1S/C11H13BrOS/c12-9-1-3-10(4-2-9)13-11-5-7-14-8-6-11/h1-4,11H,5-8H2
InChIKeyWEIZNZPANCVCFG-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)thiane?
The IUPAC name of 4-(4-bromophenoxy)thiane (CID 134090229) is 4-(4-bromophenoxy)thiane.
What is the SMILES notation for 4-(4-bromophenoxy)thiane?
The canonical SMILES for 4-(4-bromophenoxy)thiane is Brc1ccc(OC2CCSCC2)cc1.
What is the InChIKey of 4-(4-bromophenoxy)thiane?
The InChIKey is WEIZNZPANCVCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c12-9-1-3-10(4-2-9)13-11-5-7-14-8-6-11/h1-4,11H,5-8H2.
What are the key properties of 4-(4-bromophenoxy)thiane?
4-(4-bromophenoxy)thiane has a molecular weight of 273.19 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)thiane is sourced from PubChem (CID 134090229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).