5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol

C11H12BrFOS — CID 82886978

IUPAC5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
SMILESCC1(C)SCc2c(F)ccc(Br)c2C1O
InChIInChI=1S/C11H12BrFOS/c1-11(2)10(14)9-6(5-15-11)8(13)4-3-7(9)12/h3-4,10,14H,5H2,1-2H3
InChIKeyXWJZTGBIBHFCEQ-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.65
Rot. Bonds

About 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol

5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol (PubChem CID 82886978) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol.

Molecular Properties

Compound Name5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
PubChem CID82886978
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
SMILESCC1(C)SCc2c(F)ccc(Br)c2C1O
InChIInChI=1S/C11H12BrFOS/c1-11(2)10(14)9-6(5-15-11)8(13)4-3-7(9)12/h3-4,10,14H,5H2,1-2H3
InChIKeyXWJZTGBIBHFCEQ-UHFFFAOYSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The IUPAC name of 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol (CID 82886978) is 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol.
What is the SMILES notation for 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The canonical SMILES for 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol is CC1(C)SCc2c(F)ccc(Br)c2C1O.
What is the InChIKey of 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
The InChIKey is XWJZTGBIBHFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFOS/c1-11(2)10(14)9-6(5-15-11)8(13)4-3-7(9)12/h3-4,10,14H,5H2,1-2H3.
What are the key properties of 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol?
5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol has a molecular weight of 291.19 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol is sourced from PubChem (CID 82886978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).