(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride

C5H10ClNO2S — CID 122236456

IUPAC(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride
SMILESCl.O=S1(=O)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NO2S.ClH/c7-9(8)3-4-1-5(9)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
InChIKeyCCLLUNMSIFQAIP-FHAQVOQBSA-N
MW183.66 g/mol
LogP-0.43
Rot. Bonds

About (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride

(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride (PubChem CID 122236456) has the molecular formula C5H10ClNO2S and a molecular weight of 183.66 g/mol. Its IUPAC name is (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride
PubChem CID122236456
Molecular FormulaC5H10ClNO2S
Molecular Weight183.66 g/mol
Exact Mass183.01
IUPAC Name(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride
SMILESCl.O=S1(=O)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NO2S.ClH/c7-9(8)3-4-1-5(9)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
InChIKeyCCLLUNMSIFQAIP-FHAQVOQBSA-N
XLogP-0.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride?
The IUPAC name of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride (CID 122236456) is (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride.
What is the SMILES notation for (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride?
The canonical SMILES for (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride is Cl.O=S1(=O)C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride?
The InChIKey is CCLLUNMSIFQAIP-FHAQVOQBSA-N. The full InChI is InChI=1S/C5H9NO2S.ClH/c7-9(8)3-4-1-5(9)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1.
What are the key properties of (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride?
(1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride has a molecular weight of 183.66 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide;hydrochloride is sourced from PubChem (CID 122236456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).