4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]

C19H27FNS+ — CID 67445696

IUPAC4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]
SMILESFc1ccc(SC2CC[N+]3(CC2)CC2CCCCC2C3)cc1
InChIInChI=1S/C19H27FNS/c20-17-5-7-18(8-6-17)22-19-9-11-21(12-10-19)13-15-3-1-2-4-16(15)14-21/h5-8,15-16,19H,1-4,9-14H2/q+1
InChIKeyDPPRSYOIIPQKAZ-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.72
Rot. Bonds2

About 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]

4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] (PubChem CID 67445696) has the molecular formula C19H27FNS+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium].

Molecular Properties

Compound Name4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]
PubChem CID67445696
Molecular FormulaC19H27FNS+
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]
SMILESFc1ccc(SC2CC[N+]3(CC2)CC2CCCCC2C3)cc1
InChIInChI=1S/C19H27FNS/c20-17-5-7-18(8-6-17)22-19-9-11-21(12-10-19)13-15-3-1-2-4-16(15)14-21/h5-8,15-16,19H,1-4,9-14H2/q+1
InChIKeyDPPRSYOIIPQKAZ-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[Bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine
CID 15093877
6-Fluoro-1,3-dihydro-1'-methyl-3-phenylspiro[benzo(c)thiophene-1,4'-piperidine]
CID 12694062
1-(2-fluorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide
CID 12694068
3-(3-Fluorophenyl)-1,3-dihydro-1'-methylspiro[benzo(c)thiophene-1,4'-piperidine]
CID 12694069
3-(4-Fluorophenyl)-1,3-dihydro-1'-methylspiro[benzo(c)thiophene-1,4'-piperidine]
CID 12694072
(2R)-2-[[(3S)-5-fluoro-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpiperidine
CID 178102527
1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
CID 3078834
2-[3-(4-Fluorophenyl)sulfanylpropyl]-1,3-dihydroisoindole
CID 9904025
1-(2-fluorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
CID 12694067
4-(4-Fluorophenyl)sulfanyl-1-methyl-3-phenylpiperidine
CID 12788483
(3R,4R)-4-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpiperidine
CID 12788484
5-fluoro-1-(4-fluorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
CID 20278260

Frequently Asked Questions

What is the IUPAC name of 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]?
The IUPAC name of 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] (CID 67445696) is 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium].
What is the SMILES notation for 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]?
The canonical SMILES for 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] is Fc1ccc(SC2CC[N+]3(CC2)CC2CCCCC2C3)cc1.
What is the InChIKey of 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]?
The InChIKey is DPPRSYOIIPQKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FNS/c20-17-5-7-18(8-6-17)22-19-9-11-21(12-10-19)13-15-3-1-2-4-16(15)14-21/h5-8,15-16,19H,1-4,9-14H2/q+1.
What are the key properties of 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium]?
4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] has a molecular weight of 320.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-fluorophenyl)sulfanylspiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,1'-azinan-1-ium] is sourced from PubChem (CID 67445696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).