4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid

C15H20N2O2S — CID 82337272

IUPAC4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
SMILESCc1cc2nc(CCSCCCC(=O)O)[nH]c2cc1C
InChIInChI=1S/C15H20N2O2S/c1-10-8-12-13(9-11(10)2)17-14(16-12)5-7-20-6-3-4-15(18)19/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBJODRSWCAYQBF-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.32
Rot. Bonds7

About 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid

4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid (PubChem CID 82337272) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
PubChem CID82337272
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
SMILESCc1cc2nc(CCSCCCC(=O)O)[nH]c2cc1C
InChIInChI=1S/C15H20N2O2S/c1-10-8-12-13(9-11(10)2)17-14(16-12)5-7-20-6-3-4-15(18)19/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBJODRSWCAYQBF-UHFFFAOYSA-N
XLogP3.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.32
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-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337242
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 82337295
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpropan-1-amine
CID 62336189
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
4-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-ol
CID 79200644
1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
CID 88663314
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid (CID 82337272) is 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid is Cc1cc2nc(CCSCCCC(=O)O)[nH]c2cc1C.
What is the InChIKey of 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid?
The InChIKey is XBJODRSWCAYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-8-12-13(9-11(10)2)17-14(16-12)5-7-20-6-3-4-15(18)19/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid?
4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid has a molecular weight of 292.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 82337272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).