1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol

C13H17BrO2S — CID 106496624

IUPAC1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1SCC1CCCO1
InChIInChI=1S/C13H17BrO2S/c1-9(15)12-5-4-10(14)7-13(12)17-8-11-3-2-6-16-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3
InChIKeyGJHKKOVLWHGNGQ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol

1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol (PubChem CID 106496624) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
PubChem CID106496624
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1SCC1CCCO1
InChIInChI=1S/C13H17BrO2S/c1-9(15)12-5-4-10(14)7-13(12)17-8-11-3-2-6-16-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3
InChIKeyGJHKKOVLWHGNGQ-UHFFFAOYSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494741
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
1-[4-bromo-2-(2-hydroxyethylsulfanyl)phenyl]ethanol
CID 82973483
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
1-(4-bromo-2-cyclohexylsulfanylphenyl)ethanol
CID 82973779
1-(5-bromo-2-fluorophenyl)-2-(oxolan-2-yl)ethanol
CID 65148287
4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
CID 82979140
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
1-(5-bromo-2-ethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 65157940

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol (CID 106496624) is 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol is CC(O)c1ccc(Br)cc1SCC1CCCO1.
What is the InChIKey of 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The InChIKey is GJHKKOVLWHGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9(15)12-5-4-10(14)7-13(12)17-8-11-3-2-6-16-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol has a molecular weight of 317.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 106496624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).