3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C10H8F2N2O2S — CID 84616870

IUPAC3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H8F2N2O2S/c11-5-3-7-8(4-6(5)12)14-10(13-7)17-2-1-9(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyNABYGYWNPJVYSB-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.41
Rot. Bonds4

About 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 84616870) has the molecular formula C10H8F2N2O2S and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID84616870
Molecular FormulaC10H8F2N2O2S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H8F2N2O2S/c11-5-3-7-8(4-6(5)12)14-10(13-7)17-2-1-9(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyNABYGYWNPJVYSB-UHFFFAOYSA-N
XLogP2.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 34382681
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 1046644
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
CID 84616894
5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
CID 39042087
5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
CID 11522249
4-chloro-N'-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 34375476
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 84616870) is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is NABYGYWNPJVYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S/c11-5-3-7-8(4-6(5)12)14-10(13-7)17-2-1-9(15)16/h3-4H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 258.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 84616870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).