3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline

C20H24N2S — CID 54384413

IUPAC3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline
SMILESNc1cccc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)c1
InChIInChI=1S/C20H24N2S/c21-16-4-3-6-19(14-16)23-18-10-7-15(8-11-18)20-12-9-17-5-1-2-13-22(17)20/h3-4,6-8,10-11,14,17,20H,1-2,5,9,12-13,21H2/t17-,20-/m1/s1
InChIKeyVCFMEIRJMIVQJL-YLJYHZDGSA-N
MW324.49 g/mol
LogP5.11
Rot. Bonds3

About 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline

3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline (PubChem CID 54384413) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline
PubChem CID54384413
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline
SMILESNc1cccc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)c1
InChIInChI=1S/C20H24N2S/c21-16-4-3-6-19(14-16)23-18-10-7-15(8-11-18)20-12-9-17-5-1-2-13-22(17)20/h3-4,6-8,10-11,14,17,20H,1-2,5,9,12-13,21H2/t17-,20-/m1/s1
InChIKeyVCFMEIRJMIVQJL-YLJYHZDGSA-N
XLogP5.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline with MolForge

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Related Compounds

(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036144
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036186
3-(4-chlorophenyl)sulfanylaniline
CID 60875382
(3S,8aR)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994105
N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide
CID 67906498
3-cycloheptylsulfanylaniline
CID 82929136
(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994127
N-[3-[[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)phenoxy]methyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10299372
3-(2-phenylpyrrolidin-1-yl)cyclopentan-1-amine
CID 79468856
1-cyclononyl-2-phenylsulfanylazonane
CID 70505831
4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
CID 22573799

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline?
The IUPAC name of 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline (CID 54384413) is 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline.
What is the SMILES notation for 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline?
The canonical SMILES for 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline is Nc1cccc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)c1.
What is the InChIKey of 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline?
The InChIKey is VCFMEIRJMIVQJL-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H24N2S/c21-16-4-3-6-19(14-16)23-18-10-7-15(8-11-18)20-12-9-17-5-1-2-13-22(17)20/h3-4,6-8,10-11,14,17,20H,1-2,5,9,12-13,21H2/t17-,20-/m1/s1.
What are the key properties of 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline?
3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline has a molecular weight of 324.49 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline is sourced from PubChem (CID 54384413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).