(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

C18H26FNOS — CID 56615104

IUPAC(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESO[C@H]1CCN(CCCSc2ccc(F)cc2)C2CCCC[C@H]21
InChIInChI=1S/C18H26FNOS/c19-14-6-8-15(9-7-14)22-13-3-11-20-12-10-18(21)16-4-1-2-5-17(16)20/h6-9,16-18,21H,1-5,10-13H2/t16-,17?,18+/m1/s1
InChIKeyHMVHNUCUXFDINW-BLAYRMRBSA-N
MW323.48 g/mol
LogP3.93
Rot. Bonds5

About (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol

(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (PubChem CID 56615104) has the molecular formula C18H26FNOS and a molecular weight of 323.48 g/mol. Its IUPAC name is (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.

Molecular Properties

Compound Name(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
PubChem CID56615104
Molecular FormulaC18H26FNOS
Molecular Weight323.48 g/mol
Exact Mass323.17
IUPAC Name(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
SMILESO[C@H]1CCN(CCCSc2ccc(F)cc2)C2CCCC[C@H]21
InChIInChI=1S/C18H26FNOS/c19-14-6-8-15(9-7-14)22-13-3-11-20-12-10-18(21)16-4-1-2-5-17(16)20/h6-9,16-18,21H,1-5,10-13H2/t16-,17?,18+/m1/s1
InChIKeyHMVHNUCUXFDINW-BLAYRMRBSA-N
XLogP3.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
CID 53853773
3-[4-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 142912968
[2-(4-Fluorophenyl)-1-(2-phenylsulfanylethyl)piperidin-4-yl]methanol
CID 151251982
2-[1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-3-yl]ethanol
CID 55064382
2-[1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-3-yl]ethanol
CID 55064762
2-[1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-2-yl]ethanol
CID 60346402
2-[1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-2-yl]ethanol
CID 60690196
2-[2-(4-Fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107890
2-[2-(2-Fluorophenyl)sulfanylethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108076
1-[3-[2-[(4-Fluorophenyl)sulfanylmethyl]phenyl]propyl]piperidin-4-ol
CID 101638593
[4-[2-(2-Fluorophenyl)sulfanylethyl-methylamino]cyclohexyl]methanol
CID 112387059
1-[1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-3-yl]ethanol
CID 112387819

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The IUPAC name of (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol (CID 56615104) is (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol.
What is the SMILES notation for (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The canonical SMILES for (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is O[C@H]1CCN(CCCSc2ccc(F)cc2)C2CCCC[C@H]21.
What is the InChIKey of (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
The InChIKey is HMVHNUCUXFDINW-BLAYRMRBSA-N. The full InChI is InChI=1S/C18H26FNOS/c19-14-6-8-15(9-7-14)22-13-3-11-20-12-10-18(21)16-4-1-2-5-17(16)20/h6-9,16-18,21H,1-5,10-13H2/t16-,17?,18+/m1/s1.
What are the key properties of (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol?
(4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol has a molecular weight of 323.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-1-[3-(4-fluorophenyl)sulfanylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol is sourced from PubChem (CID 56615104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).