(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane

C5H9NS — CID 42554309

IUPAC(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1S[C@H]2CN[C@@H]1C2
InChIInChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m1/s1
InChIKeyLTQBUWVDIKUNHJ-RFZPGFLSSA-N
MW115.20 g/mol
LogP0.46
Rot. Bonds

About (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane

(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 42554309) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID42554309
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC1S[C@H]2CN[C@@H]1C2
InChIInChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m1/s1
InChIKeyLTQBUWVDIKUNHJ-RFZPGFLSSA-N
XLogP0.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane (CID 42554309) is (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane is C1S[C@H]2CN[C@@H]1C2.
What is the InChIKey of (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is LTQBUWVDIKUNHJ-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H9NS/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m1/s1.
What are the key properties of (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 115.20 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 42554309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).