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

C8H13N3O3S — CID 115038282

IUPAC[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(C2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C8H13N3O3S/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2
InChIKeyKSDFLEFRGWRQEX-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.18
Rot. Bonds2

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

[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 115038282) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID115038282
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(C2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C8H13N3O3S/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2
InChIKeyKSDFLEFRGWRQEX-UHFFFAOYSA-N
XLogP-0.18
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.18
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-cyclopropyl-1,3,4-oxadiazol-2-yl)methanamine;hydrochloride
CID 75481650
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173
[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 71778174
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 64904807
[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 115046104
[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 106969301
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-(chloromethyl)-5-cyclopentyl-1,3,4-oxadiazole
CID 30060551
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961474

Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine (CID 115038282) is [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(C2CCS(=O)(=O)CC2)o1.
What is the InChIKey of [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is KSDFLEFRGWRQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2.
What are the key properties of [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 231.28 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 115038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).