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

C11H14FNOS — CID 82886121

IUPAC5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C)C2N
InChIInChI=1S/C11H14FNOS/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6,11H,5,13H2,1-2H3
InChIKeyWXTMJNASKDBDOV-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.47
Rot. Bonds1

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

5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886121) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886121
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C)C2N
InChIInChI=1S/C11H14FNOS/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6,11H,5,13H2,1-2H3
InChIKeyWXTMJNASKDBDOV-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886121) is 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is COc1ccc(F)c2c1CSC(C)C2N.
What is the InChIKey of 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is WXTMJNASKDBDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-6-11(13)10-7(5-15-6)9(14-2)4-3-8(10)12/h3-4,6,11H,5,13H2,1-2H3.
What are the key properties of 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 227.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).