1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol

C13H17BrO2S — CID 82973582

IUPAC1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C13H17BrO2S/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3
InChIKeyQTKDGJVTLXZOJN-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.77
Rot. Bonds3

About 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol

1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol (PubChem CID 82973582) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
PubChem CID82973582
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C13H17BrO2S/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3
InChIKeyQTKDGJVTLXZOJN-UHFFFAOYSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 82973207
1-(4-bromo-2-cyclohexylsulfanylphenyl)ethanol
CID 82973779
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
(1R)-1-(2-cyclopentylsulfanyl-5-fluorophenyl)ethanol
CID 63835814
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996268
(1S)-1-[5-fluoro-2-(oxetan-3-ylsulfanyl)phenyl]ethanol
CID 79332166
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
N-methyl-1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 55140919
1-[5-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]ethanol
CID 82958133

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol (CID 82973582) is 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol is CC(O)c1cc(Br)ccc1SC1CCOCC1.
What is the InChIKey of 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol?
The InChIKey is QTKDGJVTLXZOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3.
What are the key properties of 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol?
1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol has a molecular weight of 317.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 82973582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).