5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine

C9H14N2O3S — CID 115094200

IUPAC5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
SMILESNc1cc(CC2CCCS(=O)(=O)C2)on1
InChIInChI=1S/C9H14N2O3S/c10-9-5-8(14-11-9)4-7-2-1-3-15(12,13)6-7/h5,7H,1-4,6H2,(H2,10,11)
InChIKeyUTGXMDLZBNASQD-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.62
Rot. Bonds2

About 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine

5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine (PubChem CID 115094200) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
PubChem CID115094200
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
SMILESNc1cc(CC2CCCS(=O)(=O)C2)on1
InChIInChI=1S/C9H14N2O3S/c10-9-5-8(14-11-9)4-7-2-1-3-15(12,13)6-7/h5,7H,1-4,6H2,(H2,10,11)
InChIKeyUTGXMDLZBNASQD-UHFFFAOYSA-N
XLogP0.62
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 115093912
5-(piperidin-3-ylmethyl)-1,2-oxazol-3-amine
CID 115094202
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 128516991
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995330
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115092859
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
CID 115086290

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine (CID 115094200) is 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine is Nc1cc(CC2CCCS(=O)(=O)C2)on1.
What is the InChIKey of 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine?
The InChIKey is UTGXMDLZBNASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c10-9-5-8(14-11-9)4-7-2-1-3-15(12,13)6-7/h5,7H,1-4,6H2,(H2,10,11).
What are the key properties of 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine?
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine has a molecular weight of 230.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 115094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).