3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride

C13H25ClN2OS — CID 119807659

IUPAC3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCSC2(CCCCC2)C1.Cl
InChIInChI=1S/C13H24N2OS.ClH/c1-11(14)9-12(16)15-7-8-17-13(10-15)5-3-2-4-6-13;/h11H,2-10,14H2,1H3;1H
InChIKeyINFWRWGLEATKNF-UHFFFAOYSA-N
MW292.88 g/mol
LogP2.42
Rot. Bonds2

About 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride

3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride (PubChem CID 119807659) has the molecular formula C13H25ClN2OS and a molecular weight of 292.88 g/mol. Its IUPAC name is 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride
PubChem CID119807659
Molecular FormulaC13H25ClN2OS
Molecular Weight292.88 g/mol
Exact Mass292.14
IUPAC Name3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCSC2(CCCCC2)C1.Cl
InChIInChI=1S/C13H24N2OS.ClH/c1-11(14)9-12(16)15-7-8-17-13(10-15)5-3-2-4-6-13;/h11H,2-10,14H2,1H3;1H
InChIKeyINFWRWGLEATKNF-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.88
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methyl-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)pentan-1-one
CID 119807658
(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 119807614
2,2-dimethyl-N-[2-oxo-2-(1-thia-4-azaspiro[5.5]undecan-4-yl)ethyl]propanamide
CID 71976192
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119789084
1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone
CID 129491734
3-amino-1-(2-oxa-8-azaspiro[5.5]undecan-8-yl)butan-1-one;hydrochloride
CID 119801721
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone;hydrochloride
CID 120795279
N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 99632792
(9-amino-3-bicyclo[3.3.1]nonanyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone;hydrochloride
CID 120991954
3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
CID 115739172

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride (CID 119807659) is 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride is CC(N)CC(=O)N1CCSC2(CCCCC2)C1.Cl.
What is the InChIKey of 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride?
The InChIKey is INFWRWGLEATKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS.ClH/c1-11(14)9-12(16)15-7-8-17-13(10-15)5-3-2-4-6-13;/h11H,2-10,14H2,1H3;1H.
What are the key properties of 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride?
3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride has a molecular weight of 292.88 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119807659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).