2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol

C15H15Br2NOS — CID 103603306

IUPAC2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(Br)cc(CNCCSc2ccccc2)cc1Br
InChIInChI=1S/C15H15Br2NOS/c16-13-8-11(9-14(17)15(13)19)10-18-6-7-20-12-4-2-1-3-5-12/h1-5,8-9,18-19H,6-7,10H2
InChIKeyGBGZJTFARXOWQM-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.80
Rot. Bonds6

About 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol

2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol (PubChem CID 103603306) has the molecular formula C15H15Br2NOS and a molecular weight of 417.17 g/mol. Its IUPAC name is 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
PubChem CID103603306
Molecular FormulaC15H15Br2NOS
Molecular Weight417.17 g/mol
Exact Mass414.92
IUPAC Name2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(Br)cc(CNCCSc2ccccc2)cc1Br
InChIInChI=1S/C15H15Br2NOS/c16-13-8-11(9-14(17)15(13)19)10-18-6-7-20-12-4-2-1-3-5-12/h1-5,8-9,18-19H,6-7,10H2
InChIKeyGBGZJTFARXOWQM-UHFFFAOYSA-N
XLogP4.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
2,6-dibromo-4-[[(2-hydroxyphenyl)methylamino]methyl]phenol
CID 107741111
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol
CID 167774945
2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 112606611
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
CID 107038074
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
CID 102910230
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol (CID 103603306) is 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol is Oc1c(Br)cc(CNCCSc2ccccc2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol?
The InChIKey is GBGZJTFARXOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NOS/c16-13-8-11(9-14(17)15(13)19)10-18-6-7-20-12-4-2-1-3-5-12/h1-5,8-9,18-19H,6-7,10H2.
What are the key properties of 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol?
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol has a molecular weight of 417.17 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 103603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).