4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid

C12H13NO2S — CID 5328543

IUPAC4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid
SMILESO=C(O)CCCC1C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
InChIKeyOKZLZNFBUWVBMP-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.78
Rot. Bonds4

About 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid

4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid (PubChem CID 5328543) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid
PubChem CID5328543
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid
SMILESO=C(O)CCCC1C(=S)Nc2ccccc21
InChIInChI=1S/C12H13NO2S/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
InChIKeyOKZLZNFBUWVBMP-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 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 ≤ 52.78
H-Bond Donors ≤ 52
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-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid?
The IUPAC name of 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid (CID 5328543) is 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid?
The canonical SMILES for 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid is O=C(O)CCCC1C(=S)Nc2ccccc21.
What is the InChIKey of 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid?
The InChIKey is OKZLZNFBUWVBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15).
What are the key properties of 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid?
4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-1,3-dihydroindol-3-yl)butanoic acid is sourced from PubChem (CID 5328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).