2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H19FN2O2S — CID 61472464

IUPAC2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C15H19FN2O2S/c1-4-11(9(2)3)18-12-7-5-6-10(16)14(12)17-15(18)21-8-13(19)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,20)
InChIKeyWFBDYLVLTFWIEG-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 61472464) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID61472464
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C15H19FN2O2S/c1-4-11(9(2)3)18-12-7-5-6-10(16)14(12)17-15(18)21-8-13(19)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,20)
InChIKeyWFBDYLVLTFWIEG-UHFFFAOYSA-N
XLogP3.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
2-[4-chloro-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836712
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)sulfanylacetic acid
CID 54920837
2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid
CID 113427889
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115508515
2-[4-chloro-1-(4-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836697
4-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 54919931
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 61472464) is 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C(C)C)n1c(SCC(=O)O)nc2c(F)cccc21.
What is the InChIKey of 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WFBDYLVLTFWIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-4-11(9(2)3)18-12-7-5-6-10(16)14(12)17-15(18)21-8-13(19)20/h5-7,9,11H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61472464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).