8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one

C11H10BrFOS — CID 105356403

IUPAC8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one
SMILESCCC1SCc2c(Br)cc(F)cc2C1=O
InChIInChI=1S/C11H10BrFOS/c1-2-10-11(14)7-3-6(13)4-9(12)8(7)5-15-10/h3-4,10H,2,5H2,1H3
InChIKeyNBDCZDVUAKQYMH-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.80
Rot. Bonds1

About 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one

8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one (PubChem CID 105356403) has the molecular formula C11H10BrFOS and a molecular weight of 289.17 g/mol. Its IUPAC name is 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one.

Molecular Properties

Compound Name8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one
PubChem CID105356403
Molecular FormulaC11H10BrFOS
Molecular Weight289.17 g/mol
Exact Mass287.96
IUPAC Name8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one
SMILESCCC1SCc2c(Br)cc(F)cc2C1=O
InChIInChI=1S/C11H10BrFOS/c1-2-10-11(14)7-3-6(13)4-9(12)8(7)5-15-10/h3-4,10H,2,5H2,1H3
InChIKeyNBDCZDVUAKQYMH-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-3-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356570
(4R)-8-bromo-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887038
8-bromo-3-methyl-1H-isothiochromen-4-one
CID 82886760
8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one
CID 82885849
9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888196
6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356577
1,2-dibromo-3-ethyl-5-fluorobenzene
CID 118830275
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620
(4-bromo-6-fluoro-2,3-dihydro-1H-inden-1-yl)methanol
CID 130114202
8-bromo-6-fluoro-2,3-dihydrothiochromen-4-one
CID 119084628
7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
CID 66473136
4-bromo-6-fluoroinden-1-one
CID 141448292

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one?
The IUPAC name of 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one (CID 105356403) is 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one.
What is the SMILES notation for 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one?
The canonical SMILES for 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one is CCC1SCc2c(Br)cc(F)cc2C1=O.
What is the InChIKey of 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one?
The InChIKey is NBDCZDVUAKQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFOS/c1-2-10-11(14)7-3-6(13)4-9(12)8(7)5-15-10/h3-4,10H,2,5H2,1H3.
What are the key properties of 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one?
8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one has a molecular weight of 289.17 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-ethyl-6-fluoro-1H-isothiochromen-4-one is sourced from PubChem (CID 105356403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).