4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid

C14H18N2O2S — CID 82337190

IUPAC4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCc1ccc2nc(CSCCCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-2-10-5-6-11-12(8-10)16-13(15-11)9-19-7-3-4-14(17)18/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyIUFTWYKZMWEREW-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.22
Rot. Bonds7

About 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid

4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 82337190) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID82337190
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCc1ccc2nc(CSCCCC(=O)O)[nH]c2c1
InChIInChI=1S/C14H18N2O2S/c1-2-10-5-6-11-12(8-10)16-13(15-11)9-19-7-3-4-14(17)18/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyIUFTWYKZMWEREW-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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

4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337242
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 82337272
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
6-ethyl-2-(2-methylbutyl)-1H-benzimidazole
CID 114875306
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
2-(2-ethyl-3H-benzimidazol-5-yl)-N-phenylacetamide
CID 110772765
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea
CID 13453091
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid (CID 82337190) is 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid is CCc1ccc2nc(CSCCCC(=O)O)[nH]c2c1.
What is the InChIKey of 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is IUFTWYKZMWEREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-10-5-6-11-12(8-10)16-13(15-11)9-19-7-3-4-14(17)18/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid?
4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 278.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 82337190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).