3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one

C9H6Br2O3S — CID 131335873

IUPAC3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1c2cc(Br)ccc2S(=O)(=O)CC1Br
InChIInChI=1S/C9H6Br2O3S/c10-5-1-2-8-6(3-5)9(12)7(11)4-15(8,13)14/h1-3,7H,4H2
InChIKeyVCTORWBORJAJTP-UHFFFAOYSA-N
MW354.02 g/mol
LogP2.18
Rot. Bonds

About 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one

3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one (PubChem CID 131335873) has the molecular formula C9H6Br2O3S and a molecular weight of 354.02 g/mol. Its IUPAC name is 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
PubChem CID131335873
Molecular FormulaC9H6Br2O3S
Molecular Weight354.02 g/mol
Exact Mass351.84
IUPAC Name3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1c2cc(Br)ccc2S(=O)(=O)CC1Br
InChIInChI=1S/C9H6Br2O3S/c10-5-1-2-8-6(3-5)9(12)7(11)4-15(8,13)14/h1-3,7H,4H2
InChIKeyVCTORWBORJAJTP-UHFFFAOYSA-N
XLogP2.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one (CID 131335873) is 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one is O=C1c2cc(Br)ccc2S(=O)(=O)CC1Br.
What is the InChIKey of 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The InChIKey is VCTORWBORJAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O3S/c10-5-1-2-8-6(3-5)9(12)7(11)4-15(8,13)14/h1-3,7H,4H2.
What are the key properties of 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one has a molecular weight of 354.02 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 131335873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).