2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H19BrN2O2S — CID 106330054

IUPAC2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(CC)n1c(SCC(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C15H19BrN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyRXHHFKRMZZPVFI-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.51
Rot. Bonds6

About 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106330054) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106330054
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(CC)n1c(SCC(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C15H19BrN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyRXHHFKRMZZPVFI-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330052
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-[6-chloro-3-(3-methylpentan-3-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106330048
2-[7-chloro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330046
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[5-methoxy-3-(2-methylbutan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 115322061
6-bromo-1-(3-ethylpentan-3-yl)benzimidazol-2-amine
CID 65345208
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 106330054) is 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)(CC)n1c(SCC(=O)O)nc2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RXHHFKRMZZPVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 371.30 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106330054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).