5-(3,4-dibromothiophen-2-yl)pentanoic acid

C9H10Br2O2S — CID 79602124

IUPAC5-(3,4-dibromothiophen-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1scc(Br)c1Br
InChIInChI=1S/C9H10Br2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h5H,1-4H2,(H,12,13)
InChIKeyNINCPOYLZKREBA-UHFFFAOYSA-N
MW342.05 g/mol
LogP4.07
Rot. Bonds5

About 5-(3,4-dibromothiophen-2-yl)pentanoic acid

5-(3,4-dibromothiophen-2-yl)pentanoic acid (PubChem CID 79602124) has the molecular formula C9H10Br2O2S and a molecular weight of 342.05 g/mol. Its IUPAC name is 5-(3,4-dibromothiophen-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3,4-dibromothiophen-2-yl)pentanoic acid
PubChem CID79602124
Molecular FormulaC9H10Br2O2S
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name5-(3,4-dibromothiophen-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1scc(Br)c1Br
InChIInChI=1S/C9H10Br2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h5H,1-4H2,(H,12,13)
InChIKeyNINCPOYLZKREBA-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-diaminothiophen-2-yl)pentanoic acid;dihydrochloride
CID 169439331
4-amino-5-(4-carboxybutyl)thiophene-3-carboxylic acid
CID 13055938
7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
CID 69040844
6-(2,5-dibromothiophen-3-yl)hexanoic acid
CID 43446944
octanedioic acid;zinc
CID 87285694
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
5-(2-chlorothiophen-3-yl)pentanoic acid
CID 175926039
6-thiophen-3-ylhexanoic acid
CID 24722734
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dibromothiophen-2-yl)pentanoic acid?
The IUPAC name of 5-(3,4-dibromothiophen-2-yl)pentanoic acid (CID 79602124) is 5-(3,4-dibromothiophen-2-yl)pentanoic acid.
What is the SMILES notation for 5-(3,4-dibromothiophen-2-yl)pentanoic acid?
The canonical SMILES for 5-(3,4-dibromothiophen-2-yl)pentanoic acid is O=C(O)CCCCc1scc(Br)c1Br.
What is the InChIKey of 5-(3,4-dibromothiophen-2-yl)pentanoic acid?
The InChIKey is NINCPOYLZKREBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h5H,1-4H2,(H,12,13).
What are the key properties of 5-(3,4-dibromothiophen-2-yl)pentanoic acid?
5-(3,4-dibromothiophen-2-yl)pentanoic acid has a molecular weight of 342.05 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dibromothiophen-2-yl)pentanoic acid is sourced from PubChem (CID 79602124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).