(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane

C13H17ClN2S — CID 98133894

IUPAC(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(Sc1cccc(Cl)n1)C2
InChIInChI=1S/C13H17ClN2S/c1-16-9-5-6-10(16)8-11(7-9)17-13-4-2-3-12(14)15-13/h2-4,9-11H,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyRNGBJEDKBKCFEJ-UWVGGRQHSA-N
MW268.81 g/mol
LogP3.45
Rot. Bonds2

About (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 98133894) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID98133894
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(Sc1cccc(Cl)n1)C2
InChIInChI=1S/C13H17ClN2S/c1-16-9-5-6-10(16)8-11(7-9)17-13-4-2-3-12(14)15-13/h2-4,9-11H,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyRNGBJEDKBKCFEJ-UWVGGRQHSA-N
XLogP3.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 98133894) is (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@H]1CC(Sc1cccc(Cl)n1)C2.
What is the InChIKey of (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is RNGBJEDKBKCFEJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-16-9-5-6-10(16)8-11(7-9)17-13-4-2-3-12(14)15-13/h2-4,9-11H,5-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 268.81 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(6-chloro-2-pyridinyl)sulfanyl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98133894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).