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

C5H10ClNS — CID 71309281

IUPAC(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESC1S[C@@H]2CN[C@H]1C2.Cl
InChIInChI=1S/C5H9NS.ClH/c1-4-3-7-5(1)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
InChIKeySJONZERYRAVRSB-FHAQVOQBSA-N
MW151.66 g/mol
LogP0.89
Rot. Bonds

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

(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 71309281) has the molecular formula C5H10ClNS and a molecular weight of 151.66 g/mol. Its IUPAC name is (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID71309281
Molecular FormulaC5H10ClNS
Molecular Weight151.66 g/mol
Exact Mass151.02
IUPAC Name(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESC1S[C@@H]2CN[C@H]1C2.Cl
InChIInChI=1S/C5H9NS.ClH/c1-4-3-7-5(1)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
InChIKeySJONZERYRAVRSB-FHAQVOQBSA-N
XLogP0.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.66
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride (CID 71309281) is (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride is C1S[C@@H]2CN[C@H]1C2.Cl.
What is the InChIKey of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is SJONZERYRAVRSB-FHAQVOQBSA-N. The full InChI is InChI=1S/C5H9NS.ClH/c1-4-3-7-5(1)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1.
What are the key properties of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride?
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 151.66 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 71309281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).