5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

C12H16FNOS — CID 82888277

IUPAC5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C)(C)C2N
InChIInChI=1S/C12H16FNOS/c1-12(2)11(14)10-7(6-16-12)9(15-3)5-4-8(10)13/h4-5,11H,6,14H2,1-3H3
InChIKeyVBNGSJGJYVCCFF-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.86
Rot. Bonds1

About 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82888277) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82888277
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C)(C)C2N
InChIInChI=1S/C12H16FNOS/c1-12(2)11(14)10-7(6-16-12)9(15-3)5-4-8(10)13/h4-5,11H,6,14H2,1-3H3
InChIKeyVBNGSJGJYVCCFF-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (CID 82888277) is 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is COc1ccc(F)c2c1CSC(C)(C)C2N.
What is the InChIKey of 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is VBNGSJGJYVCCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-12(2)11(14)10-7(6-16-12)9(15-3)5-4-8(10)13/h4-5,11H,6,14H2,1-3H3.
What are the key properties of 5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 241.33 g/mol, XLogP of 2.86, 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-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82888277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).