4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid

C13H15NO2S — CID 5328544

IUPAC4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid
SMILESCN1C(=S)C(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-11-7-3-2-5-9(11)10(13(14)17)6-4-8-12(15)16/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16)
InChIKeyQHJCJUXULVYEKC-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.80
Rot. Bonds4

About 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid

4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid (PubChem CID 5328544) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid
PubChem CID5328544
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid
SMILESCN1C(=S)C(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-14-11-7-3-2-5-9(11)10(13(14)17)6-4-8-12(15)16/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16)
InChIKeyQHJCJUXULVYEKC-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid (CID 5328544) is 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid is CN1C(=S)C(CCCC(=O)O)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid?
The InChIKey is QHJCJUXULVYEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-14-11-7-3-2-5-9(11)10(13(14)17)6-4-8-12(15)16/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16).
What are the key properties of 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid?
4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid has a molecular weight of 249.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-sulfanylidene-3H-indol-3-yl)butanoic acid is sourced from PubChem (CID 5328544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).