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

C11H11ClN2O2S — CID 50878281

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C11H11ClN2O2S/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)
InChIKeyICOKWUDDGAMJON-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.17
Rot. Bonds4

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

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (PubChem CID 50878281) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
PubChem CID50878281
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C11H11ClN2O2S/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)
InChIKeyICOKWUDDGAMJON-UHFFFAOYSA-N
XLogP3.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.17
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
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
3-(2,5-dichlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 4198724
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7246804
benzene;1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
CID 87380745
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
1-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]prop-2-ynylphosphonic acid
CID 87380746

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (CID 50878281) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is CCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is ICOKWUDDGAMJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/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).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 270.74 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 50878281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).