2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H19FN2O2S — CID 103592566

IUPAC2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)n1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19FN2O2S/c1-5-15(3,4)18-12-6-9(2)10(16)7-11(12)17-14(18)21-8-13(19)20/h6-7H,5,8H2,1-4H3,(H,19,20)
InChIKeyLSBFEUYLPGDQLE-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.81
Rot. Bonds5

About 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103592566) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID103592566
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)n1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19FN2O2S/c1-5-15(3,4)18-12-6-9(2)10(16)7-11(12)17-14(18)21-8-13(19)20/h6-7H,5,8H2,1-4H3,(H,19,20)
InChIKeyLSBFEUYLPGDQLE-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
CID 103592589
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330052
2-(5-fluoro-6-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592583
2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330054
2-[5-methoxy-3-(2-methylbutan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 115322061
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-(3-tert-butyl-6-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 79301170

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 103592566) is 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)(C)n1c(SCC(=O)O)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is LSBFEUYLPGDQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-5-15(3,4)18-12-6-9(2)10(16)7-11(12)17-14(18)21-8-13(19)20/h6-7H,5,8H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103592566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).