2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid

C9H11BrO4S — CID 171859834

IUPAC2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(O)C(O)CBr)cs1
InChIInChI=1S/C9H11BrO4S/c10-3-7(11)9(14)5-1-6(15-4-5)2-8(12)13/h1,4,7,9,11,14H,2-3H2,(H,12,13)
InChIKeyKPNWGVVBDFHEAC-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.16
Rot. Bonds5

About 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid

2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid (PubChem CID 171859834) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
PubChem CID171859834
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(O)C(O)CBr)cs1
InChIInChI=1S/C9H11BrO4S/c10-3-7(11)9(14)5-1-6(15-4-5)2-8(12)13/h1,4,7,9,11,14H,2-3H2,(H,12,13)
InChIKeyKPNWGVVBDFHEAC-UHFFFAOYSA-N
XLogP1.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid (CID 171859834) is 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid is O=C(O)Cc1cc(C(O)C(O)CBr)cs1.
What is the InChIKey of 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid?
The InChIKey is KPNWGVVBDFHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S/c10-3-7(11)9(14)5-1-6(15-4-5)2-8(12)13/h1,4,7,9,11,14H,2-3H2,(H,12,13).
What are the key properties of 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid?
2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid has a molecular weight of 295.15 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 171859834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).