1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol

C12H18BrNOS — CID 82973304

IUPAC1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1SCCN(C)C
InChIInChI=1S/C12H18BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIDWJVLYEARGVJI-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol

1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol (PubChem CID 82973304) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
PubChem CID82973304
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1SCCN(C)C
InChIInChI=1S/C12H18BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIDWJVLYEARGVJI-UHFFFAOYSA-N
XLogP3.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone
CID 82971690
3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
CID 82974086
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
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
1-[5-bromo-2-(4-methoxyphenyl)sulfanylphenyl]ethanol
CID 82972730
1-[5-bromo-2-(2-methylfuran-3-yl)sulfanylphenyl]ethanol
CID 107783479
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
magnesium;2-(4-bromophenyl)sulfanyl-N,N-dimethylethanamine;hydride
CID 173311405
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
1-(2-amino-5-bromophenyl)ethanol
CID 68865052

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol (CID 82973304) is 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol is CC(O)c1cc(Br)ccc1SCCN(C)C.
What is the InChIKey of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol?
The InChIKey is IDWJVLYEARGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol?
1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol has a molecular weight of 304.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 82973304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).