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

C9H7BrO3S — CID 43167539

IUPAC6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKeyZIDGASJWZBLPDL-UHFFFAOYSA-N
MW275.12 g/mol
LogP1.81
Rot. Bonds

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

6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one (PubChem CID 43167539) has the molecular formula C9H7BrO3S and a molecular weight of 275.12 g/mol. Its IUPAC name is 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
PubChem CID43167539
Molecular FormulaC9H7BrO3S
Molecular Weight275.12 g/mol
Exact Mass273.93
IUPAC Name6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKeyZIDGASJWZBLPDL-UHFFFAOYSA-N
XLogP1.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 345951
3-((4-Bromophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 3705881
2-Bromo-9H-thioxanthen-9-one 10,10-dioxide
CID 318102
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 13953736
5-Bromo-2,3-dihydro-1-benzothiophen-3-one
CID 10799399
6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
CID 44143824
4H-1-Benzothiopyran-4-one 1,1-dioxide
CID 140962
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
6-fluoro-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 2741271
(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one
CID 54587113
1-(4-Bromophenyl)-2-tosylethanone
CID 281446
1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone
CID 689074

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one (CID 43167539) is 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one is O=C1CCS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The InChIKey is ZIDGASJWZBLPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2.
What are the key properties of 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one?
6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one has a molecular weight of 275.12 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 43167539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).