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

C5H10ClNOS — CID 122163544

IUPAC(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride
SMILESCl.O=S1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NOS.ClH/c7-8-3-4-1-5(8)2-6-4;/h4-6H,1-3H2;1H/t4-,5-,8?;/m0./s1
InChIKeyJBCMWVOOFXBLKR-ASYIMWFASA-N
MW167.66 g/mol
LogP-0.10
Rot. Bonds

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

(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride (PubChem CID 122163544) has the molecular formula C5H10ClNOS and a molecular weight of 167.66 g/mol. Its IUPAC name is (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride
PubChem CID122163544
Molecular FormulaC5H10ClNOS
Molecular Weight167.66 g/mol
Exact Mass167.02
IUPAC Name(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride
SMILESCl.O=S1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C5H9NOS.ClH/c7-8-3-4-1-5(8)2-6-4;/h4-6H,1-3H2;1H/t4-,5-,8?;/m0./s1
InChIKeyJBCMWVOOFXBLKR-ASYIMWFASA-N
XLogP-0.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.66
LogP ≤ 5-0.10
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;hydrochloride?
The IUPAC name of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride (CID 122163544) is (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride.
What is the SMILES notation for (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride?
The canonical SMILES for (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JBCMWVOOFXBLKR-ASYIMWFASA-N. The full InChI is InChI=1S/C5H9NOS.ClH/c7-8-3-4-1-5(8)2-6-4;/h4-6H,1-3H2;1H/t4-,5-,8?;/m0./s1.
What are the key properties of (1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride?
(1S,4S)-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide;hydrochloride has a molecular weight of 167.66 g/mol, XLogP of -0.10, 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;hydrochloride is sourced from PubChem (CID 122163544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).