2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

C13H15ClN2O2S — CID 43659654

IUPAC2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLILGWHWVTKQHHG-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.84
Rot. Bonds5

About 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 43659654) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
PubChem CID43659654
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLILGWHWVTKQHHG-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (CID 43659654) is 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is CCC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is LILGWHWVTKQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-3-8(2)16-11-5-4-9(14)6-10(11)15-13(16)19-7-12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 298.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43659654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).