2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C10H9BrN2O2S — CID 2772616

IUPAC2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O
InChIInChI=1S/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyQQRYPZOCADTCGF-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.89
Rot. Bonds3

About 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 2772616) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID2772616
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O
InChIInChI=1S/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyQQRYPZOCADTCGF-UHFFFAOYSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 2772616) is 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is CC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is QQRYPZOCADTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 301.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 2772616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).