4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid

C11H12N2O2S — CID 2384387

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyHDIDVWDIDBGIAM-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.52
Rot. Bonds5

About 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid

4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid (PubChem CID 2384387) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid
PubChem CID2384387
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyHDIDVWDIDBGIAM-UHFFFAOYSA-N
XLogP2.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid (CID 2384387) is 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid is O=C(O)CCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid?
The InChIKey is HDIDVWDIDBGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid?
4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 2384387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).