5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one

C13H14BrNO3S — CID 64905202

IUPAC5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCS(=O)(=O)C3)ccc2N1
InChIInChI=1S/C13H14BrNO3S/c14-13(9-3-4-19(17,18)7-9)8-1-2-11-10(5-8)6-12(16)15-11/h1-2,5,9,13H,3-4,6-7H2,(H,15,16)
InChIKeyVAYHNIYHNIJYGK-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.05
Rot. Bonds2

About 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one

5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one (PubChem CID 64905202) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
PubChem CID64905202
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCS(=O)(=O)C3)ccc2N1
InChIInChI=1S/C13H14BrNO3S/c14-13(9-3-4-19(17,18)7-9)8-1-2-11-10(5-8)6-12(16)15-11/h1-2,5,9,13H,3-4,6-7H2,(H,15,16)
InChIKeyVAYHNIYHNIJYGK-UHFFFAOYSA-N
XLogP2.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one (CID 64905202) is 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Br)C3CCS(=O)(=O)C3)ccc2N1.
What is the InChIKey of 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is VAYHNIYHNIJYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c14-13(9-3-4-19(17,18)7-9)8-1-2-11-10(5-8)6-12(16)15-11/h1-2,5,9,13H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one?
5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 344.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 64905202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).