2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H24FNOS — CID 81108076

IUPAC2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCSc1ccccc1F)CC2
InChIInChI=1S/C17H24FNOS/c18-15-6-1-2-7-16(15)21-12-11-19-10-9-17(20)8-4-3-5-14(17)13-19/h1-2,6-7,14,20H,3-5,8-13H2
InChIKeyURAOVPLFRHIIGP-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81108076) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81108076
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CCSc1ccccc1F)CC2
InChIInChI=1S/C17H24FNOS/c18-15-6-1-2-7-16(15)21-12-11-19-10-9-17(20)8-4-3-5-14(17)13-19/h1-2,6-7,14,20H,3-5,8-13H2
InChIKeyURAOVPLFRHIIGP-UHFFFAOYSA-N
XLogP3.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81108076) is 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CCSc1ccccc1F)CC2.
What is the InChIKey of 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is URAOVPLFRHIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c18-15-6-1-2-7-16(15)21-12-11-19-10-9-17(20)8-4-3-5-14(17)13-19/h1-2,6-7,14,20H,3-5,8-13H2.
What are the key properties of 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 309.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81108076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).