2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole

C6H10N2OS — CID 87372140

IUPAC2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole
SMILES[O-][N+]1(C2=NCCS2)CCC1
InChIInChI=1S/C6H10N2OS/c9-8(3-1-4-8)6-7-2-5-10-6/h1-5H2
InChIKeyVNVKAGJSVBXGGP-UHFFFAOYSA-N
MW158.23 g/mol
LogP0.81
Rot. Bonds

About 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole

2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole (PubChem CID 87372140) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole
PubChem CID87372140
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole
SMILES[O-][N+]1(C2=NCCS2)CCC1
InChIInChI=1S/C6H10N2OS/c9-8(3-1-4-8)6-7-2-5-10-6/h1-5H2
InChIKeyVNVKAGJSVBXGGP-UHFFFAOYSA-N
XLogP0.81
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-3-thiol
CID 9815365
2-(Azetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 23225616
1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-2-thiol
CID 53746082
2-(3-Methylsulfanylazetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 59719040
ethyl N-methylazetidine-1-carboximidothioate
CID 144990798

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole (CID 87372140) is 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole is [O-][N+]1(C2=NCCS2)CCC1.
What is the InChIKey of 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole?
The InChIKey is VNVKAGJSVBXGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c9-8(3-1-4-8)6-7-2-5-10-6/h1-5H2.
What are the key properties of 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole?
2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole has a molecular weight of 158.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 87372140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).