2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid

C11H11F2N3O2S — CID 83018087

IUPAC2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C11H11F2N3O2S/c1-15(2)16-8-4-6(12)3-7(13)10(8)14-11(16)19-5-9(17)18/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyJANTYKULLAJKAI-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 83018087) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID83018087
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C11H11F2N3O2S/c1-15(2)16-8-4-6(12)3-7(13)10(8)14-11(16)19-5-9(17)18/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyJANTYKULLAJKAI-UHFFFAOYSA-N
XLogP1.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115508515
2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115508529
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 83018564
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)sulfanylacetic acid
CID 54920837
2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid (CID 83018087) is 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid is CN(C)n1c(SCC(=O)O)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is JANTYKULLAJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c1-15(2)16-8-4-6(12)3-7(13)10(8)14-11(16)19-5-9(17)18/h3-4H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 287.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83018087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).