4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid

C15H12N2O2S — CID 4992159

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H12N2O2S/c18-14(19)11-7-5-10(6-8-11)9-20-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHSDSEYKDYSEFBN-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.55
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid

4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 4992159) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID4992159
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C15H12N2O2S/c18-14(19)11-7-5-10(6-8-11)9-20-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyHSDSEYKDYSEFBN-UHFFFAOYSA-N
XLogP3.55
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid (CID 4992159) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is HSDSEYKDYSEFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-14(19)11-7-5-10(6-8-11)9-20-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid?
4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 4992159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).