(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine

C15H22N2S — CID 122561047

IUPAC(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESNC1[C@@H]2CC[C@H]1CN(CCSc1ccccc1)C2
InChIInChI=1S/C15H22N2S/c16-15-12-6-7-13(15)11-17(10-12)8-9-18-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11,16H2/t12-,13+,15?
InChIKeyHLQVDGDOQSSNFG-NNQSOWQGSA-N
MW262.42 g/mol
LogP2.45
Rot. Bonds4

About (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine

(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 122561047) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID122561047
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESNC1[C@@H]2CC[C@H]1CN(CCSc1ccccc1)C2
InChIInChI=1S/C15H22N2S/c16-15-12-6-7-13(15)11-17(10-12)8-9-18-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11,16H2/t12-,13+,15?
InChIKeyHLQVDGDOQSSNFG-NNQSOWQGSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
[1-(2-phenylsulfanylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119915525
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154908285
1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553364
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
1-[1-(2-phenylsulfanylethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925370
3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
CID 117068074
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 122561047) is (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine is NC1[C@@H]2CC[C@H]1CN(CCSc1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is HLQVDGDOQSSNFG-NNQSOWQGSA-N. The full InChI is InChI=1S/C15H22N2S/c16-15-12-6-7-13(15)11-17(10-12)8-9-18-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11,16H2/t12-,13+,15?.
What are the key properties of (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine?
(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 262.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 122561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).