3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol

C11H15BrO3S — CID 82974086

IUPAC3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
SMILESCC(O)c1cc(Br)ccc1SCC(O)CO
InChIInChI=1S/C11H15BrO3S/c1-7(14)10-4-8(12)2-3-11(10)16-6-9(15)5-13/h2-4,7,9,13-15H,5-6H2,1H3
InChIKeyJRBCOOQCOSZLLW-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.95
Rot. Bonds5

About 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol

3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol (PubChem CID 82974086) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
PubChem CID82974086
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
SMILESCC(O)c1cc(Br)ccc1SCC(O)CO
InChIInChI=1S/C11H15BrO3S/c1-7(14)10-4-8(12)2-3-11(10)16-6-9(15)5-13/h2-4,7,9,13-15H,5-6H2,1H3
InChIKeyJRBCOOQCOSZLLW-UHFFFAOYSA-N
XLogP1.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
CID 82973304
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
CID 79682177
1-[4-bromo-2-(2-hydroxyethylsulfanyl)phenyl]ethanol
CID 82973483
1-[5-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 82973884
1-[5-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanol
CID 82973110
3-(6-bromoquinazolin-4-yl)sulfanylpropane-1,2-diol
CID 21002563
1-[5-bromo-2-(4-methoxyphenyl)sulfanylphenyl]ethanol
CID 82972730
1-[5-bromo-2-(2-methylfuran-3-yl)sulfanylphenyl]ethanol
CID 107783479
1-(2-amino-5-bromophenyl)ethanol
CID 68865052
1-[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]ethanol
CID 82973686
1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 82972733

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol (CID 82974086) is 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol is CC(O)c1cc(Br)ccc1SCC(O)CO.
What is the InChIKey of 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol?
The InChIKey is JRBCOOQCOSZLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-7(14)10-4-8(12)2-3-11(10)16-6-9(15)5-13/h2-4,7,9,13-15H,5-6H2,1H3.
What are the key properties of 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol?
3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol has a molecular weight of 307.21 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 82974086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).