(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane

C11H15N3S — CID 98116368

IUPAC(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESc1cnc(SC2C[C@@H]3CC[C@@H](C2)N3)nc1
InChIInChI=1S/C11H15N3S/c1-4-12-11(13-5-1)15-10-6-8-2-3-9(7-10)14-8/h1,4-5,8-10,14H,2-3,6-7H2/t8-,9-/m0/s1
InChIKeyLZKWZASHCZDWFO-IUCAKERBSA-N
MW221.33 g/mol
LogP1.85
Rot. Bonds2

About (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane

(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane (PubChem CID 98116368) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane
PubChem CID98116368
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESc1cnc(SC2C[C@@H]3CC[C@@H](C2)N3)nc1
InChIInChI=1S/C11H15N3S/c1-4-12-11(13-5-1)15-10-6-8-2-3-9(7-10)14-8/h1,4-5,8-10,14H,2-3,6-7H2/t8-,9-/m0/s1
InChIKeyLZKWZASHCZDWFO-IUCAKERBSA-N
XLogP1.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane (CID 98116368) is (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane is c1cnc(SC2C[C@@H]3CC[C@@H](C2)N3)nc1.
What is the InChIKey of (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane?
The InChIKey is LZKWZASHCZDWFO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15N3S/c1-4-12-11(13-5-1)15-10-6-8-2-3-9(7-10)14-8/h1,4-5,8-10,14H,2-3,6-7H2/t8-,9-/m0/s1.
What are the key properties of (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane has a molecular weight of 221.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-pyrimidin-2-ylsulfanyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98116368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).