6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid

C10H13Br2NO2S — CID 80535411

IUPAC6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid
SMILESNC(CCCCC(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S/c11-6-5-8(16-10(6)12)7(13)3-1-2-4-9(14)15/h5,7H,1-4,13H2,(H,14,15)
InChIKeyVQDWGTHYZGHWSZ-UHFFFAOYSA-N
MW371.09 g/mol
LogP3.92
Rot. Bonds6

About 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid

6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid (PubChem CID 80535411) has the molecular formula C10H13Br2NO2S and a molecular weight of 371.09 g/mol. Its IUPAC name is 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid
PubChem CID80535411
Molecular FormulaC10H13Br2NO2S
Molecular Weight371.09 g/mol
Exact Mass368.90
IUPAC Name6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid
SMILESNC(CCCCC(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S/c11-6-5-8(16-10(6)12)7(13)3-1-2-4-9(14)15/h5,7H,1-4,13H2,(H,14,15)
InChIKeyVQDWGTHYZGHWSZ-UHFFFAOYSA-N
XLogP3.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.09
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-amino-4-(4,5-dibromothiophen-2-yl)butan-1-ol;hydrochloride
CID 171215570
(1S)-1-(4,5-dibromothiophen-2-yl)pentan-1-amine
CID 171235173
2-amino-2-(4,5-dibromothiophen-2-yl)ethanol
CID 103846013
(1R)-1-(4,5-dibromothiophen-2-yl)-4-methylpentan-1-amine
CID 171215563
(1R)-1-(4,5-dibromothiophen-2-yl)pent-4-en-1-amine
CID 171215559
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
(1S)-1-(4,5-dibromothiophen-2-yl)pent-4-en-1-amine;hydrochloride
CID 171235193
(1S)-1-(4,5-dibromothiophen-2-yl)-2-methylsulfonylethanamine
CID 130055149
1-(4,5-dibromothiophen-2-yl)hex-4-yn-1-amine
CID 105037154
(1S)-1-(4,5-dibromothiophen-2-yl)-3-methylbutan-1-amine
CID 131013810
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid?
The IUPAC name of 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid (CID 80535411) is 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid.
What is the SMILES notation for 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid?
The canonical SMILES for 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid is NC(CCCCC(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid?
The InChIKey is VQDWGTHYZGHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2S/c11-6-5-8(16-10(6)12)7(13)3-1-2-4-9(14)15/h5,7H,1-4,13H2,(H,14,15).
What are the key properties of 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid?
6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid has a molecular weight of 371.09 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(4,5-dibromothiophen-2-yl)hexanoic acid is sourced from PubChem (CID 80535411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).