2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one

C8H6BrNO2S — CID 130667819

IUPAC2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one
SMILESO=c1ccon1Cc1sccc1Br
InChIInChI=1S/C8H6BrNO2S/c9-6-2-4-13-7(6)5-10-8(11)1-3-12-10/h1-4H,5H2
InChIKeyTYGYIYFJIIPYMJ-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.31
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one

2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one (PubChem CID 130667819) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one
PubChem CID130667819
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one
SMILESO=c1ccon1Cc1sccc1Br
InChIInChI=1S/C8H6BrNO2S/c9-6-2-4-13-7(6)5-10-8(11)1-3-12-10/h1-4H,5H2
InChIKeyTYGYIYFJIIPYMJ-UHFFFAOYSA-N
XLogP2.31
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromothiophen-2-yl)methyl]pyrazol-3-amine
CID 115380251
3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63801388
1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130899090
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 113463135
2-[(3-bromothiophen-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 130893013
2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396887
2-[(3-bromothiophen-2-yl)methyl]oxazinane
CID 130735612
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030
1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115948841
8-[(3-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 130964829
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
1-[(3-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione
CID 64879579

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one (CID 130667819) is 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one is O=c1ccon1Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one?
The InChIKey is TYGYIYFJIIPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c9-6-2-4-13-7(6)5-10-8(11)1-3-12-10/h1-4H,5H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one?
2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one has a molecular weight of 260.11 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-1,2-oxazol-3-one is sourced from PubChem (CID 130667819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).