[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate

C10H7BrO5S — CID 68802156

IUPAC[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
SMILESCC1(c2csc(Br)c2)OC(OC(=O)O)=CC1=O
InChIInChI=1S/C10H7BrO5S/c1-10(5-2-7(11)17-4-5)6(12)3-8(16-10)15-9(13)14/h2-4H,1H3,(H,13,14)
InChIKeyMTJJYCBJXJBQFX-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.86
Rot. Bonds2

About [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate

[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate (PubChem CID 68802156) has the molecular formula C10H7BrO5S and a molecular weight of 319.13 g/mol. Its IUPAC name is [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
PubChem CID68802156
Molecular FormulaC10H7BrO5S
Molecular Weight319.13 g/mol
Exact Mass317.92
IUPAC Name[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
SMILESCC1(c2csc(Br)c2)OC(OC(=O)O)=CC1=O
InChIInChI=1S/C10H7BrO5S/c1-10(5-2-7(11)17-4-5)6(12)3-8(16-10)15-9(13)14/h2-4H,1H3,(H,13,14)
InChIKeyMTJJYCBJXJBQFX-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The IUPAC name of [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate (CID 68802156) is [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate is CC1(c2csc(Br)c2)OC(OC(=O)O)=CC1=O.
What is the InChIKey of [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The InChIKey is MTJJYCBJXJBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO5S/c1-10(5-2-7(11)17-4-5)6(12)3-8(16-10)15-9(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
[5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate has a molecular weight of 319.13 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate is sourced from PubChem (CID 68802156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).