3-bromo-4-(oxetan-3-ylsulfanyl)phenol

C9H9BrO2S — CID 84710496

IUPAC3-bromo-4-(oxetan-3-ylsulfanyl)phenol
SMILESOc1ccc(SC2COC2)c(Br)c1
InChIInChI=1S/C9H9BrO2S/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7,11H,4-5H2
InChIKeyLHSYALNOWZVRNP-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.65
Rot. Bonds2

About 3-bromo-4-(oxetan-3-ylsulfanyl)phenol

3-bromo-4-(oxetan-3-ylsulfanyl)phenol (PubChem CID 84710496) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3-bromo-4-(oxetan-3-ylsulfanyl)phenol.

Molecular Properties

Compound Name3-bromo-4-(oxetan-3-ylsulfanyl)phenol
PubChem CID84710496
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name3-bromo-4-(oxetan-3-ylsulfanyl)phenol
SMILESOc1ccc(SC2COC2)c(Br)c1
InChIInChI=1S/C9H9BrO2S/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7,11H,4-5H2
InChIKeyLHSYALNOWZVRNP-UHFFFAOYSA-N
XLogP2.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxetan-3-ylsulfanyl)phenol?
The IUPAC name of 3-bromo-4-(oxetan-3-ylsulfanyl)phenol (CID 84710496) is 3-bromo-4-(oxetan-3-ylsulfanyl)phenol.
What is the SMILES notation for 3-bromo-4-(oxetan-3-ylsulfanyl)phenol?
The canonical SMILES for 3-bromo-4-(oxetan-3-ylsulfanyl)phenol is Oc1ccc(SC2COC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxetan-3-ylsulfanyl)phenol?
The InChIKey is LHSYALNOWZVRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7,11H,4-5H2.
What are the key properties of 3-bromo-4-(oxetan-3-ylsulfanyl)phenol?
3-bromo-4-(oxetan-3-ylsulfanyl)phenol has a molecular weight of 261.14 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxetan-3-ylsulfanyl)phenol is sourced from PubChem (CID 84710496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).