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

C12H16BrNOS — CID 82971690

IUPAC1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1SCCN(C)C
InChIInChI=1S/C12H16BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8H,6-7H2,1-3H3
InChIKeyUXAJJECVRGHMCS-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.31
Rot. Bonds5

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

1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone (PubChem CID 82971690) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone
PubChem CID82971690
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1SCCN(C)C
InChIInChI=1S/C12H16BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8H,6-7H2,1-3H3
InChIKeyUXAJJECVRGHMCS-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
CID 82973304
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
1-[5-bromo-2-[methyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 114372357
magnesium;2-(4-bromophenyl)sulfanyl-N,N-dimethylethanamine;hydride
CID 173311405
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 82954030
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone (CID 82971690) is 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone is CC(=O)c1cc(Br)ccc1SCCN(C)C.
What is the InChIKey of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone?
The InChIKey is UXAJJECVRGHMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9(15)11-8-10(13)4-5-12(11)16-7-6-14(2)3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone?
1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone has a molecular weight of 302.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 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]ethanone is sourced from PubChem (CID 82971690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).