2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C13H15BrN2O3S — CID 65347300

IUPAC2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-5-9(14)3-4-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyJBLXWTJCDBCVGX-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.18
Rot. Bonds6

About 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 65347300) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID65347300
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-5-9(14)3-4-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyJBLXWTJCDBCVGX-UHFFFAOYSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 65347300) is 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is COCC(C)n1c(SCC(=O)O)nc2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is JBLXWTJCDBCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-5-9(14)3-4-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 359.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 65347300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).