(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C22H23NO3S — CID 57396476

IUPAC(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCS(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C22H23NO3S/c1-27(25)21-8-6-20(7-9-21)26-19-4-2-17(3-5-19)10-13-22(24)16-23-14-11-18(22)12-15-23/h2-9,18,24H,11-12,14-16H2,1H3/t22-,27?/m0/s1
InChIKeyBWRWARXRSYCARL-YMQLSTQVSA-N
MW381.50 g/mol
LogP3.02
Rot. Bonds3

About (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 57396476) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID57396476
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCS(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C22H23NO3S/c1-27(25)21-8-6-20(7-9-21)26-19-4-2-17(3-5-19)10-13-22(24)16-23-14-11-18(22)12-15-23/h2-9,18,24H,11-12,14-16H2,1H3/t22-,27?/m0/s1
InChIKeyBWRWARXRSYCARL-YMQLSTQVSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 57396476) is (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CS(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1.
What is the InChIKey of (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is BWRWARXRSYCARL-YMQLSTQVSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-27(25)21-8-6-20(7-9-21)26-19-4-2-17(3-5-19)10-13-22(24)16-23-14-11-18(22)12-15-23/h2-9,18,24H,11-12,14-16H2,1H3/t22-,27?/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 381.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-methylsulfinylphenoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 57396476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).