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

C9H14N2O3S — CID 115084978

IUPAC1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine
SMILESCC(N)c1cnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14N2O3S/c1-6(10)8-4-11-9(14-8)7-2-3-15(12,13)5-7/h4,6-7H,2-3,5,10H2,1H3
InChIKeyWFBGWJMLCJKATE-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.60
Rot. Bonds2

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

1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine (PubChem CID 115084978) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine
PubChem CID115084978
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine
SMILESCC(N)c1cnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14N2O3S/c1-6(10)8-4-11-9(14-8)7-2-3-15(12,13)5-7/h4,6-7H,2-3,5,10H2,1H3
InChIKeyWFBGWJMLCJKATE-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115085576
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine
CID 115084990
1-[2-(1-propan-2-ylpyrrolidin-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115084987
3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
CID 64911925
1-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 115090388
1-[2-(1,1-dioxothiolan-3-yl)-1,3-thiazol-5-yl]-N-methylpropan-2-amine
CID 115089834
3-(2-pyrrolidin-2-yl-1,3-oxazol-5-yl)thiolane 1,1-dioxide
CID 115047827
2-(2-cyclohexyl-1,3-oxazol-5-yl)propan-1-amine
CID 115087448
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]propan-2-ol
CID 115082018
N-[2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 64905825
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine (CID 115084978) is 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine is CC(N)c1cnc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine?
The InChIKey is WFBGWJMLCJKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(10)8-4-11-9(14-8)7-2-3-15(12,13)5-7/h4,6-7H,2-3,5,10H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine?
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine has a molecular weight of 230.29 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine is sourced from PubChem (CID 115084978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).