2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine

C8H13N3O3S — CID 64904173

IUPAC2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C8H13N3O3S/c9-3-1-7-10-11-8(14-7)6-2-4-15(12,13)5-6/h6H,1-5,9H2
InChIKeyJHCXUJCKKAMVAE-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.53
Rot. Bonds3

About 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 64904173) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID64904173
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C8H13N3O3S/c9-3-1-7-10-11-8(14-7)6-2-4-15(12,13)5-6/h6H,1-5,9H2
InChIKeyJHCXUJCKKAMVAE-UHFFFAOYSA-N
XLogP-0.53
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 115045595
[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 115038282
5-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 64904149
N-[2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 64905825
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 64904807
3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
CID 64911925
2-[5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 130863297
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanamine;hydrochloride
CID 75481650
3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
CID 9389121
3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
CID 115048088
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115084978

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 64904173) is 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is JHCXUJCKKAMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c9-3-1-7-10-11-8(14-7)6-2-4-15(12,13)5-6/h6H,1-5,9H2.
What are the key properties of 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 231.28 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 64904173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).