3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid

C14H18N2O2S — CID 82337242

IUPAC3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCCc1ccc2nc(CCSCCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-2-10-3-4-11-12(9-10)16-13(15-11)5-7-19-8-6-14(17)18/h3-4,9H,2,5-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyIMLUHWUEIKAZPQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.88
Rot. Bonds7

About 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid

3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid (PubChem CID 82337242) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
PubChem CID82337242
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCCc1ccc2nc(CCSCCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-2-10-3-4-11-12(9-10)16-13(15-11)5-7-19-8-6-14(17)18/h3-4,9H,2,5-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyIMLUHWUEIKAZPQ-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 82337272
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
N-[2-(6-ethyl-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337145
6-ethyl-2-(2-methylbutyl)-1H-benzimidazole
CID 114875306
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
CID 82295246

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid (CID 82337242) is 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid is CCc1ccc2nc(CCSCCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The InChIKey is IMLUHWUEIKAZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-10-3-4-11-12(9-10)16-13(15-11)5-7-19-8-6-14(17)18/h3-4,9H,2,5-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid has a molecular weight of 278.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 82337242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).