5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C13H18FNOS — CID 105356757

IUPAC5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C(C)C)C2N
InChIInChI=1S/C13H18FNOS/c1-7(2)13-12(15)11-8(6-17-13)10(16-3)5-4-9(11)14/h4-5,7,12-13H,6,15H2,1-3H3
InChIKeyYGOLLJQMIZVCLQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.11
Rot. Bonds2

About 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356757) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356757
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccc(F)c2c1CSC(C(C)C)C2N
InChIInChI=1S/C13H18FNOS/c1-7(2)13-12(15)11-8(6-17-13)10(16-3)5-4-9(11)14/h4-5,7,12-13H,6,15H2,1-3H3
InChIKeyYGOLLJQMIZVCLQ-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.11
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-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356757) is 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is COc1ccc(F)c2c1CSC(C(C)C)C2N.
What is the InChIKey of 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is YGOLLJQMIZVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-7(2)13-12(15)11-8(6-17-13)10(16-3)5-4-9(11)14/h4-5,7,12-13H,6,15H2,1-3H3.
What are the key properties of 5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
5-fluoro-8-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 255.36 g/mol, XLogP of 3.11, 2 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-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).