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

C11H11FN2O2S — CID 41281946

IUPAC(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCC[C@H](Sc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C11H11FN2O2S/c1-2-9(10(15)16)17-11-13-7-4-3-6(12)5-8(7)14-11/h3-5,9H,2H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyXSKJYKZDHZIFIV-VIFPVBQESA-N
MW254.29 g/mol
LogP2.66
Rot. Bonds4

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

(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (PubChem CID 41281946) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
PubChem CID41281946
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCC[C@H](Sc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C11H11FN2O2S/c1-2-9(10(15)16)17-11-13-7-4-3-6(12)5-8(7)14-11/h3-5,9H,2H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyXSKJYKZDHZIFIV-VIFPVBQESA-N
XLogP2.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
2-[(6-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337160
N-(4-fluorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 24557244
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
S-(6-fluoro-1H-benzimidazol-2-yl)thiohydroxylamine
CID 138474768
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 4198724
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (CID 41281946) is (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is CC[C@H](Sc1nc2ccc(F)cc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is XSKJYKZDHZIFIV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-2-9(10(15)16)17-11-13-7-4-3-6(12)5-8(7)14-11/h3-5,9H,2H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 41281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).