[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium

C15H24N2S+2 — CID 6948822

IUPAC[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH2+][C@@H]2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/p+2/t15-/m1/s1
InChIKeyZINMQQDEGZXEHA-OAHLLOKOSA-P
MW264.44 g/mol
LogP0.15
Rot. Bonds4

About [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium

[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 6948822) has the molecular formula C15H24N2S+2 and a molecular weight of 264.44 g/mol. Its IUPAC name is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID6948822
Molecular FormulaC15H24N2S+2
Molecular Weight264.44 g/mol
Exact Mass264.16
IUPAC Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH2+][C@@H]2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/p+2/t15-/m1/s1
InChIKeyZINMQQDEGZXEHA-OAHLLOKOSA-P
XLogP0.15
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium (CID 6948822) is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH2+][C@@H]2C[NH+]3CCC2CC3)cc1.
What is the InChIKey of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is ZINMQQDEGZXEHA-OAHLLOKOSA-P. The full InChI is InChI=1S/C15H22N2S/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3/p+2/t15-/m1/s1.
What are the key properties of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium?
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 264.44 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 6948822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).