1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone

C13H16BrNOS — CID 82966980

IUPAC1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCSCC1C
InChIInChI=1S/C13H16BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyVZERCOPHYCUARW-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.59
Rot. Bonds2

About 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone

1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone (PubChem CID 82966980) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
PubChem CID82966980
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCSCC1C
InChIInChI=1S/C13H16BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyVZERCOPHYCUARW-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588
1-[2-hydroxy-4-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 79601018
4-bromo-2-(3-methylthiomorpholin-4-yl)benzonitrile
CID 114901900
4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
CID 82966818
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114896030
(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
CID 78956466
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone (CID 82966980) is 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CCSCC1C.
What is the InChIKey of 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone?
The InChIKey is VZERCOPHYCUARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone?
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone has a molecular weight of 314.25 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone is sourced from PubChem (CID 82966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).