8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one

C10H8BrFOS — CID 82885849

IUPAC8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one
SMILESCC1SCc2c(ccc(F)c2Br)C1=O
InChIInChI=1S/C10H8BrFOS/c1-5-10(13)6-2-3-8(12)9(11)7(6)4-14-5/h2-3,5H,4H2,1H3
InChIKeyPZFPFCXDSVXFQT-UHFFFAOYSA-N
MW275.14 g/mol
LogP3.41
Rot. Bonds

About 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one

8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one (PubChem CID 82885849) has the molecular formula C10H8BrFOS and a molecular weight of 275.14 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one
PubChem CID82885849
Molecular FormulaC10H8BrFOS
Molecular Weight275.14 g/mol
Exact Mass273.95
IUPAC Name8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one
SMILESCC1SCc2c(ccc(F)c2Br)C1=O
InChIInChI=1S/C10H8BrFOS/c1-5-10(13)6-2-3-8(12)9(11)7(6)4-14-5/h2-3,5H,4H2,1H3
InChIKeyPZFPFCXDSVXFQT-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one?
The IUPAC name of 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one (CID 82885849) is 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one.
What is the SMILES notation for 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one?
The canonical SMILES for 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one is CC1SCc2c(ccc(F)c2Br)C1=O.
What is the InChIKey of 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one?
The InChIKey is PZFPFCXDSVXFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFOS/c1-5-10(13)6-2-3-8(12)9(11)7(6)4-14-5/h2-3,5H,4H2,1H3.
What are the key properties of 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one?
8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one has a molecular weight of 275.14 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-methyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82885849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).