[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine

C9H14N2O3S — CID 115093912

IUPAC[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
SMILESNCc1cc(CC2CCS(=O)(=O)C2)on1
InChIInChI=1S/C9H14N2O3S/c10-5-8-4-9(14-11-8)3-7-1-2-15(12,13)6-7/h4,7H,1-3,5-6,10H2
InChIKeyQGHCAIYGDJHMLP-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.11
Rot. Bonds3

About [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine

[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine (PubChem CID 115093912) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
PubChem CID115093912
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
SMILESNCc1cc(CC2CCS(=O)(=O)C2)on1
InChIInChI=1S/C9H14N2O3S/c10-5-8-4-9(14-11-8)3-7-1-2-15(12,13)6-7/h4,7H,1-3,5-6,10H2
InChIKeyQGHCAIYGDJHMLP-UHFFFAOYSA-N
XLogP0.11
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
[5-(thian-2-ylmethyl)-1,2-oxazol-3-yl]methanamine
CID 115094147
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
CID 117105285
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087903
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]methanamine
CID 62736523
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
CID 114326143
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109

Frequently Asked Questions

What is the IUPAC name of [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine?
The IUPAC name of [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine (CID 115093912) is [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine is NCc1cc(CC2CCS(=O)(=O)C2)on1.
What is the InChIKey of [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine?
The InChIKey is QGHCAIYGDJHMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c10-5-8-4-9(14-11-8)3-7-1-2-15(12,13)6-7/h4,7H,1-3,5-6,10H2.
What are the key properties of [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine?
[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine has a molecular weight of 230.29 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 115093912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).