2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H20N2O2S — CID 104828968

IUPAC2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(n1c(SCC(=O)O)nc2ccccc21)C(C)(C)C
InChIInChI=1S/C15H20N2O2S/c1-10(15(2,3)4)17-12-8-6-5-7-11(12)16-14(17)20-9-13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyJHCLCFBWIPSPSJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.82
Rot. Bonds4

About 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104828968) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104828968
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(n1c(SCC(=O)O)nc2ccccc21)C(C)(C)C
InChIInChI=1S/C15H20N2O2S/c1-10(15(2,3)4)17-12-8-6-5-7-11(12)16-14(17)20-9-13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyJHCLCFBWIPSPSJ-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[1-(dicyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 61482773
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 104828977
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 104828968) is 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CC(n1c(SCC(=O)O)nc2ccccc21)C(C)(C)C.
What is the InChIKey of 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is JHCLCFBWIPSPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10(15(2,3)4)17-12-8-6-5-7-11(12)16-14(17)20-9-13(18)19/h5-8,10H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 292.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104828968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).