2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid

C13H16N2O2S — CID 2772439

IUPAC2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCC(C)Sc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-9(2)18-13-14-10-6-4-5-7-11(10)15(13)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyYFFIHFOMCACBDP-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.01
Rot. Bonds5

About 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid

2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid (PubChem CID 2772439) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid
PubChem CID2772439
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCC(C)Sc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-3-9(2)18-13-14-10-6-4-5-7-11(10)15(13)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyYFFIHFOMCACBDP-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid (CID 2772439) is 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid is CCC(C)Sc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid?
The InChIKey is YFFIHFOMCACBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-9(2)18-13-14-10-6-4-5-7-11(10)15(13)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid?
2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid has a molecular weight of 264.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylsulfanylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 2772439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).