3-bromo-1,1-dioxothiochromen-4-one

C9H5BrO3S — CID 12741909

IUPAC3-bromo-1,1-dioxothiochromen-4-one
SMILESO=C1C(Br)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H5BrO3S/c10-7-5-14(12,13)8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKeyUKQYACGPJCUZJN-UHFFFAOYSA-N
MW273.11 g/mol
LogP1.89
Rot. Bonds

About 3-bromo-1,1-dioxothiochromen-4-one

3-bromo-1,1-dioxothiochromen-4-one (PubChem CID 12741909) has the molecular formula C9H5BrO3S and a molecular weight of 273.11 g/mol. Its IUPAC name is 3-bromo-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-bromo-1,1-dioxothiochromen-4-one
PubChem CID12741909
Molecular FormulaC9H5BrO3S
Molecular Weight273.11 g/mol
Exact Mass271.91
IUPAC Name3-bromo-1,1-dioxothiochromen-4-one
SMILESO=C1C(Br)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H5BrO3S/c10-7-5-14(12,13)8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKeyUKQYACGPJCUZJN-UHFFFAOYSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-bromo-1,1-dioxothiochromen-4-one (CID 12741909) is 3-bromo-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-bromo-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-bromo-1,1-dioxothiochromen-4-one is O=C1C(Br)=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-bromo-1,1-dioxothiochromen-4-one?
The InChIKey is UKQYACGPJCUZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3S/c10-7-5-14(12,13)8-4-2-1-3-6(8)9(7)11/h1-5H.
What are the key properties of 3-bromo-1,1-dioxothiochromen-4-one?
3-bromo-1,1-dioxothiochromen-4-one has a molecular weight of 273.11 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12741909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).