2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid

C13H16N2O2S — CID 675036

IUPAC2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESCC(C)CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyRORKUFLJWBBGHV-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid

2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid (PubChem CID 675036) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid
PubChem CID675036
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESCC(C)CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyRORKUFLJWBBGHV-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid (CID 675036) is 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid is CC(C)CSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The InChIKey is RORKUFLJWBBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid has a molecular weight of 264.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 675036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).