1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one

C12H16BrNO2S — CID 79595295

IUPAC1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1cscc1Br)N1CCOCC1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,14-3-5-16-6-4-14)11(15)9-7-17-8-10(9)13/h7-8H,3-6H2,1-2H3
InChIKeyBPSVFIXTBSMDPU-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one

1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 79595295) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID79595295
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1cscc1Br)N1CCOCC1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,14-3-5-16-6-4-14)11(15)9-7-17-8-10(9)13/h7-8H,3-6H2,1-2H3
InChIKeyBPSVFIXTBSMDPU-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one (CID 79595295) is 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one is CC(C)(C(=O)c1cscc1Br)N1CCOCC1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is BPSVFIXTBSMDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,14-3-5-16-6-4-14)11(15)9-7-17-8-10(9)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one?
1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 318.24 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 79595295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).