6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

C11H13BrFNS — CID 105356577

IUPAC6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(F)cc(Br)cc2C1N
InChIInChI=1S/C11H13BrFNS/c1-2-10-11(14)7-3-6(12)4-9(13)8(7)5-15-10/h3-4,10-11H,2,5,14H2,1H3
InChIKeyHESQAOXNALWVNB-UHFFFAOYSA-N
MW290.20 g/mol
LogP3.61
Rot. Bonds1

About 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356577) has the molecular formula C11H13BrFNS and a molecular weight of 290.20 g/mol. Its IUPAC name is 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356577
Molecular FormulaC11H13BrFNS
Molecular Weight290.20 g/mol
Exact Mass288.99
IUPAC Name6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(F)cc(Br)cc2C1N
InChIInChI=1S/C11H13BrFNS/c1-2-10-11(14)7-3-6(12)4-9(13)8(7)5-15-10/h3-4,10-11H,2,5,14H2,1H3
InChIKeyHESQAOXNALWVNB-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356577) is 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2c(F)cc(Br)cc2C1N.
What is the InChIKey of 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is HESQAOXNALWVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNS/c1-2-10-11(14)7-3-6(12)4-9(13)8(7)5-15-10/h3-4,10-11H,2,5,14H2,1H3.
What are the key properties of 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 290.20 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).