5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one

C13H15NO2S — CID 116872550

IUPAC5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C3(CCS)COC3)ccc2N1
InChIInChI=1S/C13H15NO2S/c15-12-6-9-5-10(1-2-11(9)14-12)13(3-4-17)7-16-8-13/h1-2,5,17H,3-4,6-8H2,(H,14,15)
InChIKeyGPBNQWPDDPHUIP-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.77
Rot. Bonds3

About 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one

5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one (PubChem CID 116872550) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one
PubChem CID116872550
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C3(CCS)COC3)ccc2N1
InChIInChI=1S/C13H15NO2S/c15-12-6-9-5-10(1-2-11(9)14-12)13(3-4-17)7-16-8-13/h1-2,5,17H,3-4,6-8H2,(H,14,15)
InChIKeyGPBNQWPDDPHUIP-UHFFFAOYSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminooxetan-3-yl)-1,3-dihydroindol-2-one
CID 116872639
methyl 2-[3-(2-oxo-1,3-dihydroindol-5-yl)oxetan-3-yl]acetate
CID 116873450
5-(3-hydroxyoxetan-3-yl)-1,3-dihydroindol-2-one
CID 116872972
5-[1-(aminomethyl)cyclohexyl]-1,3-dihydroindol-2-one
CID 82497597
methyl 3-(2-oxo-1,3-dihydroindol-5-yl)oxetane-3-carboxylate
CID 116873514
5-(2-sulfanylethylamino)-1,3-dihydroindol-2-one
CID 115223650
(2-oxo-1,3-dihydroindol-5-yl)methylazanium
CID 25324745
3-[[(2-oxo-1,3-dihydroindol-5-yl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247987
2-(2-oxo-1,3-dihydroindol-5-yl)acetaldehyde
CID 116927299
6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
CID 116871605
3-[2,5-dioxo-4-(2-oxo-1,3-dihydroindol-5-yl)imidazolidin-4-yl]propanoic acid
CID 71692549
5-(2-hydroxyethyl)-1,3-dihydroindol-2-one
CID 22131131

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one (CID 116872550) is 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C3(CCS)COC3)ccc2N1.
What is the InChIKey of 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one?
The InChIKey is GPBNQWPDDPHUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12-6-9-5-10(1-2-11(9)14-12)13(3-4-17)7-16-8-13/h1-2,5,17H,3-4,6-8H2,(H,14,15).
What are the key properties of 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one?
5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one has a molecular weight of 249.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 116872550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).