2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C13H16N2O2S — CID 28830585

IUPAC2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-9(2)7-15-11-6-4-3-5-10(11)14-13(15)18-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyKYUAZWZKUCMRFC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.87
Rot. Bonds5

About 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 28830585) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID28830585
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-9(2)7-15-11-6-4-3-5-10(11)14-13(15)18-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyKYUAZWZKUCMRFC-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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Related Compounds

2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7224549
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
CID 7224515
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
1-benzyl-2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 23610017
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 28830585) is 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)Cn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is KYUAZWZKUCMRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)7-15-11-6-4-3-5-10(11)14-13(15)18-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic 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-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 28830585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).