(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

C5H9NOS — CID 55299065

IUPAC(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NOS/c7-8-3-4-1-5(8)2-6-4/h4-6H,1-3H2/t4-,5-,8?/m0/s1
InChIKeyIYJVZZVNMPNBDK-NRAWUNKKSA-N
MW131.20 g/mol
LogP-0.52
Rot. Bonds

About (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (PubChem CID 55299065) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.

Molecular Properties

Compound Name(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
PubChem CID55299065
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NOS/c7-8-3-4-1-5(8)2-6-4/h4-6H,1-3H2/t4-,5-,8?/m0/s1
InChIKeyIYJVZZVNMPNBDK-NRAWUNKKSA-N
XLogP-0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The IUPAC name of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (CID 55299065) is (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.
What is the SMILES notation for (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The canonical SMILES for (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is O=S1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The InChIKey is IYJVZZVNMPNBDK-NRAWUNKKSA-N. The full InChI is InChI=1S/C5H9NOS/c7-8-3-4-1-5(8)2-6-4/h4-6H,1-3H2/t4-,5-,8?/m0/s1.
What are the key properties of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide has a molecular weight of 131.20 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is sourced from PubChem (CID 55299065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).