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

C5H9NS — CID 98154474

IUPAC(1S,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-UHNVWZDZSA-N
MW115.20 g/mol
LogP0.46
Rot. Bonds

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

(1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 98154474) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID98154474
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(1S,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-UHNVWZDZSA-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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Related Compounds

3-thia-6-azabicyclo[3.2.1]octane
CID 84762281
5-(azetidin-3-yl)-2-thia-5-azabicyclo[2.2.1]heptane
CID 130656026
3-thia-9-azabicyclo[5.2.1]decane
CID 118210544
2,5-dithiabicyclo[2.2.2]octane
CID 175742422
2,5-dithiabicyclo[2.1.0]pentane
CID 87692120
2-azabicyclo[2.2.2]octane;ethane
CID 176988087
7-thia-2-azabicyclo[3.3.1]nonane
CID 122672057
2,6,7-trithiabicyclo[2.2.1]heptane
CID 89429207
3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
CID 66227529
2-oxa-5-azabicyclo[2.2.1]heptane;dihydrochloride
CID 141117776
(1R,4R)-5-methyl-2-azabicyclo[2.2.1]heptane
CID 168890480
2-azabicyclo[2.2.1]heptane;azane;hydrate
CID 175690647

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane (CID 98154474) is (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane is C1S[C@@H]2CN[C@@H]1C2.
What is the InChIKey of (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is LTQBUWVDIKUNHJ-UHNVWZDZSA-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 (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane?
(1S,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 (1S,4R)-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98154474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).