6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid

C13H16N2O2S — CID 46784599

IUPAC6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
SMILESO=C(O)CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N2O2S/c16-12(17)8-2-1-5-9-18-13-14-10-6-3-4-7-11(10)15-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17)
InChIKeyBBOIRFGQWFIFQK-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.30
Rot. Bonds7

About 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid

6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid (PubChem CID 46784599) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
PubChem CID46784599
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
SMILESO=C(O)CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N2O2S/c16-12(17)8-2-1-5-9-18-13-14-10-6-3-4-7-11(10)15-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17)
InChIKeyBBOIRFGQWFIFQK-UHFFFAOYSA-N
XLogP3.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic 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
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
5-(1H-benzimidazol-2-ylsulfanyl)pentanimidamide
CID 54965649
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
CID 22592209
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid?
The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid (CID 46784599) is 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid?
The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid is O=C(O)CCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid?
The InChIKey is BBOIRFGQWFIFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12(17)8-2-1-5-9-18-13-14-10-6-3-4-7-11(10)15-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid?
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 46784599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).