2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid

C12H13FN2O2S — CID 82337160

IUPAC2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C12H13FN2O2S/c1-2-10(12(16)17)18-6-11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyLJVIBTAOQAYNSU-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.80
Rot. Bonds5

About 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid

2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 82337160) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID82337160
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C12H13FN2O2S/c1-2-10(12(16)17)18-6-11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,2,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyLJVIBTAOQAYNSU-UHFFFAOYSA-N
XLogP2.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
N-ethyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 82335854
N-butyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butan-1-amine
CID 82335865
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butanamide
CID 119885395
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
N-ethyl-2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 25218862
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 16767401

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid (CID 82337160) is 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1nc2ccc(F)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is LJVIBTAOQAYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-2-10(12(16)17)18-6-11-14-8-4-3-7(13)5-9(8)15-11/h3-5,10H,2,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 82337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).