4-(1H-indol-4-ylsulfanyl)benzoic acid

C15H11NO2S — CID 142454134

IUPAC4-(1H-indol-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C15H11NO2S/c17-15(18)10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H,(H,17,18)
InChIKeyNYYGLFRGNNEMJM-UHFFFAOYSA-N
MW269.33 g/mol
LogP4.02
Rot. Bonds3

About 4-(1H-indol-4-ylsulfanyl)benzoic acid

4-(1H-indol-4-ylsulfanyl)benzoic acid (PubChem CID 142454134) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(1H-indol-4-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-indol-4-ylsulfanyl)benzoic acid
PubChem CID142454134
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name4-(1H-indol-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C15H11NO2S/c17-15(18)10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H,(H,17,18)
InChIKeyNYYGLFRGNNEMJM-UHFFFAOYSA-N
XLogP4.02
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-ylsulfanyl)benzoic acid?
The IUPAC name of 4-(1H-indol-4-ylsulfanyl)benzoic acid (CID 142454134) is 4-(1H-indol-4-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(1H-indol-4-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-(1H-indol-4-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2cccc3[nH]ccc23)cc1.
What is the InChIKey of 4-(1H-indol-4-ylsulfanyl)benzoic acid?
The InChIKey is NYYGLFRGNNEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-15(18)10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H,(H,17,18).
What are the key properties of 4-(1H-indol-4-ylsulfanyl)benzoic acid?
4-(1H-indol-4-ylsulfanyl)benzoic acid has a molecular weight of 269.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-ylsulfanyl)benzoic acid is sourced from PubChem (CID 142454134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).