3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol

C11H16BrNO2S — CID 82969710

IUPAC3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
SMILESCC(N)c1cc(Br)ccc1SCC(O)CO
InChIInChI=1S/C11H16BrNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3
InChIKeyJLJCERFGQROKHC-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.91
Rot. Bonds5

About 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol

3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol (PubChem CID 82969710) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
PubChem CID82969710
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
SMILESCC(N)c1cc(Br)ccc1SCC(O)CO
InChIInChI=1S/C11H16BrNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3
InChIKeyJLJCERFGQROKHC-UHFFFAOYSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
CID 82974086
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
CID 79682177
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 79026833
1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
3-(6-bromoquinazolin-4-yl)sulfanylpropane-1,2-diol
CID 21002563
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842
3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
CID 82849724
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
1-[4-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750897
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol (CID 82969710) is 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol is CC(N)c1cc(Br)ccc1SCC(O)CO.
What is the InChIKey of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol?
The InChIKey is JLJCERFGQROKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3.
What are the key properties of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol?
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol has a molecular weight of 306.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 82969710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).