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

C9H15N3O3S — CID 115045595

IUPAC2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C9H15N3O3S/c10-4-1-8-11-12-9(15-8)7-2-5-16(13,14)6-3-7/h7H,1-6,10H2
InChIKeyRCSLSDVFMOINJT-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.14
Rot. Bonds3

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

2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 115045595) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID115045595
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(C2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C9H15N3O3S/c10-4-1-8-11-12-9(15-8)7-2-5-16(13,14)6-3-7/h7H,1-6,10H2
InChIKeyRCSLSDVFMOINJT-UHFFFAOYSA-N
XLogP-0.14
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173
[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 115038282
(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanamine;hydrochloride
CID 75481650
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
2-[5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 130863297
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 64904807
[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 71778174
2-(3-chloropropyl)-5-cyclopentyl-1,3,4-oxadiazole
CID 43513428
2-(chloromethyl)-5-cyclopentyl-1,3,4-oxadiazole
CID 30060551
3-[5-(thian-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 80595435
3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-ethylpropan-1-amine
CID 62136737

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 115045595) is 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(C2CCS(=O)(=O)CC2)o1.
What is the InChIKey of 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is RCSLSDVFMOINJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c10-4-1-8-11-12-9(15-8)7-2-5-16(13,14)6-3-7/h7H,1-6,10H2.
What are the key properties of 2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 245.30 g/mol, XLogP of -0.14, 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-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 115045595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).