2-(1H-indol-3-ylsulfanyl)butanoic acid

C12H13NO2S — CID 3127236

IUPAC2-(1H-indol-3-ylsulfanyl)butanoic acid
SMILESCCC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)
InChIKeyKLZVWSGAPZREFX-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.12
Rot. Bonds4

About 2-(1H-indol-3-ylsulfanyl)butanoic acid

2-(1H-indol-3-ylsulfanyl)butanoic acid (PubChem CID 3127236) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)butanoic acid
PubChem CID3127236
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(1H-indol-3-ylsulfanyl)butanoic acid
SMILESCCC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)
InChIKeyKLZVWSGAPZREFX-UHFFFAOYSA-N
XLogP3.12
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)butanoic acid (CID 3127236) is 2-(1H-indol-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)butanoic acid is CCC(Sc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)butanoic acid?
The InChIKey is KLZVWSGAPZREFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15).
What are the key properties of 2-(1H-indol-3-ylsulfanyl)butanoic acid?
2-(1H-indol-3-ylsulfanyl)butanoic acid has a molecular weight of 235.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 3127236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).