1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one

C13H16BrNOS — CID 116586628

IUPAC1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
SMILESO=C(Cc1cccc(Br)c1)CC1CSCCN1
InChIInChI=1S/C13H16BrNOS/c14-11-3-1-2-10(6-11)7-13(16)8-12-9-17-5-4-15-12/h1-3,6,12,15H,4-5,7-9H2
InChIKeySXLZGVNZKBFYRN-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one

1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one (PubChem CID 116586628) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
PubChem CID116586628
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
SMILESO=C(Cc1cccc(Br)c1)CC1CSCCN1
InChIInChI=1S/C13H16BrNOS/c14-11-3-1-2-10(6-11)7-13(16)8-12-9-17-5-4-15-12/h1-3,6,12,15H,4-5,7-9H2
InChIKeySXLZGVNZKBFYRN-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586557
N-[2-[(3-bromophenyl)methyl]butyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939586
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971
N-[1-(3-bromophenyl)cyclobutyl]-2-thiomorpholin-3-ylacetamide
CID 119937586
5-phenyl-1-thiomorpholin-3-ylpentan-2-one
CID 116586489
1-(2-chloro-4-methylphenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 106871284
1-(furan-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586671
1-(3-propylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586592
1-(5-chlorothiophen-2-yl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586600
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79962669
1-(5-ethylthiophen-2-yl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586701
N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one (CID 116586628) is 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one is O=C(Cc1cccc(Br)c1)CC1CSCCN1.
What is the InChIKey of 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one?
The InChIKey is SXLZGVNZKBFYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-11-3-1-2-10(6-11)7-13(16)8-12-9-17-5-4-15-12/h1-3,6,12,15H,4-5,7-9H2.
What are the key properties of 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one?
1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one has a molecular weight of 314.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one is sourced from PubChem (CID 116586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).