2,3-dibromo-1,1-dioxothiochromen-4-one

C9H4Br2O3S — CID 12614496

IUPAC2,3-dibromo-1,1-dioxothiochromen-4-one
SMILESO=C1C(Br)=C(Br)S(=O)(=O)c2ccccc21
InChIInChI=1S/C9H4Br2O3S/c10-7-8(12)5-3-1-2-4-6(5)15(13,14)9(7)11/h1-4H
InChIKeyRDOSBGPIWWBPBR-UHFFFAOYSA-N
MW352.00 g/mol
LogP2.62
Rot. Bonds

About 2,3-dibromo-1,1-dioxothiochromen-4-one

2,3-dibromo-1,1-dioxothiochromen-4-one (PubChem CID 12614496) has the molecular formula C9H4Br2O3S and a molecular weight of 352.00 g/mol. Its IUPAC name is 2,3-dibromo-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name2,3-dibromo-1,1-dioxothiochromen-4-one
PubChem CID12614496
Molecular FormulaC9H4Br2O3S
Molecular Weight352.00 g/mol
Exact Mass349.82
IUPAC Name2,3-dibromo-1,1-dioxothiochromen-4-one
SMILESO=C1C(Br)=C(Br)S(=O)(=O)c2ccccc21
InChIInChI=1S/C9H4Br2O3S/c10-7-8(12)5-3-1-2-4-6(5)15(13,14)9(7)11/h1-4H
InChIKeyRDOSBGPIWWBPBR-UHFFFAOYSA-N
XLogP2.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.00
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10,10-dioxothioxanthen-9-one;ethane
CID 142164564
2-bromodibenzothiophene 5,5-dioxide
CID 554821
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 17391386
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 91384916
9-(dibromomethylidene)thioxanthene 10,10-dioxide
CID 147799061
4-ethyl-10,10-dioxothioxanthen-9-one
CID 10564103
9,10,10-trioxothioxanthene-4-carbonitrile
CID 10492181
1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
CID 91406597
(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 12067740
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
CID 117061012

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1,1-dioxothiochromen-4-one?
The IUPAC name of 2,3-dibromo-1,1-dioxothiochromen-4-one (CID 12614496) is 2,3-dibromo-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 2,3-dibromo-1,1-dioxothiochromen-4-one?
The canonical SMILES for 2,3-dibromo-1,1-dioxothiochromen-4-one is O=C1C(Br)=C(Br)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2,3-dibromo-1,1-dioxothiochromen-4-one?
The InChIKey is RDOSBGPIWWBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2O3S/c10-7-8(12)5-3-1-2-4-6(5)15(13,14)9(7)11/h1-4H.
What are the key properties of 2,3-dibromo-1,1-dioxothiochromen-4-one?
2,3-dibromo-1,1-dioxothiochromen-4-one has a molecular weight of 352.00 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12614496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).