N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine

C9H15N3O2S — CID 50976579

IUPACN-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine
SMILESCOCc1nc(CNC2CCSC2)no1
InChIInChI=1S/C9H15N3O2S/c1-13-5-9-11-8(12-14-9)4-10-7-2-3-15-6-7/h7,10H,2-6H2,1H3
InChIKeyNQFWZPMPDFXMKK-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.81
Rot. Bonds5

About N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine

N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine (PubChem CID 50976579) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine
PubChem CID50976579
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine
SMILESCOCc1nc(CNC2CCSC2)no1
InChIInChI=1S/C9H15N3O2S/c1-13-5-9-11-8(12-14-9)4-10-7-2-3-15-6-7/h7,10H,2-6H2,1H3
InChIKeyNQFWZPMPDFXMKK-UHFFFAOYSA-N
XLogP0.81
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine?
The IUPAC name of N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine (CID 50976579) is N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine is COCc1nc(CNC2CCSC2)no1.
What is the InChIKey of N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine?
The InChIKey is NQFWZPMPDFXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-13-5-9-11-8(12-14-9)4-10-7-2-3-15-6-7/h7,10H,2-6H2,1H3.
What are the key properties of N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine?
N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine has a molecular weight of 229.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 50976579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).