4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide

C12H15BrN2O3S — CID 141040481

IUPAC4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
SMILESBr.COc1ccc2nc(SCCCC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O3S.BrH/c1-17-8-4-5-9-10(7-8)14-12(13-9)18-6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1H
InChIKeyPXXAFINAUJSXMA-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.11
Rot. Bonds6

About 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide

4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide (PubChem CID 141040481) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
PubChem CID141040481
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
SMILESBr.COc1ccc2nc(SCCCC(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O3S.BrH/c1-17-8-4-5-9-10(7-8)14-12(13-9)18-6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1H
InChIKeyPXXAFINAUJSXMA-UHFFFAOYSA-N
XLogP3.11
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
2-amino-2-ethyl-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 106810924
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112775404
methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 40682067
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide?
The IUPAC name of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide (CID 141040481) is 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide?
The canonical SMILES for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide is Br.COc1ccc2nc(SCCCC(=O)O)[nH]c2c1.
What is the InChIKey of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide?
The InChIKey is PXXAFINAUJSXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S.BrH/c1-17-8-4-5-9-10(7-8)14-12(13-9)18-6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1H.
What are the key properties of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide?
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide has a molecular weight of 347.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide is sourced from PubChem (CID 141040481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).