3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine

C12H16FNOS — CID 105356583

IUPAC3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(OC)ccc(F)c2C1N
InChIInChI=1S/C12H16FNOS/c1-3-10-12(14)11-7(6-16-10)9(15-2)5-4-8(11)13/h4-5,10,12H,3,6,14H2,1-2H3
InChIKeyODYHNUTZFWARBG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.86
Rot. Bonds2

About 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine

3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356583) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356583
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(OC)ccc(F)c2C1N
InChIInChI=1S/C12H16FNOS/c1-3-10-12(14)11-7(6-16-10)9(15-2)5-4-8(11)13/h4-5,10,12H,3,6,14H2,1-2H3
InChIKeyODYHNUTZFWARBG-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356583) is 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2c(OC)ccc(F)c2C1N.
What is the InChIKey of 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is ODYHNUTZFWARBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-3-10-12(14)11-7(6-16-10)9(15-2)5-4-8(11)13/h4-5,10,12H,3,6,14H2,1-2H3.
What are the key properties of 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine?
3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 241.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).