(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

C8H15NOS — CID 15643566

IUPAC(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(CS)CN2CCC1CC2
InChIInChI=1S/C8H15NOS/c10-8(6-11)5-9-3-1-7(8)2-4-9/h7,10-11H,1-6H2/t8-/m0/s1
InChIKeyOBEOJOQKVZXCRH-QMMMGPOBSA-N
MW173.28 g/mol
LogP0.37
Rot. Bonds1

About (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 15643566) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID15643566
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(CS)CN2CCC1CC2
InChIInChI=1S/C8H15NOS/c10-8(6-11)5-9-3-1-7(8)2-4-9/h7,10-11H,1-6H2/t8-/m0/s1
InChIKeyOBEOJOQKVZXCRH-QMMMGPOBSA-N
XLogP0.37
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 15643566) is (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is O[C@]1(CS)CN2CCC1CC2.
What is the InChIKey of (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is OBEOJOQKVZXCRH-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NOS/c10-8(6-11)5-9-3-1-7(8)2-4-9/h7,10-11H,1-6H2/t8-/m0/s1.
What are the key properties of (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 173.28 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 15643566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).