3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C10H17N3O2S — CID 65130037

IUPAC3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCCCSCc1noc(C2(N)CCOC2)n1
InChIInChI=1S/C10H17N3O2S/c1-2-5-16-6-8-12-9(15-13-8)10(11)3-4-14-7-10/h2-7,11H2,1H3
InChIKeyPXDMGWKPIBBCKO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.29
Rot. Bonds5

About 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 65130037) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID65130037
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCCCSCc1noc(C2(N)CCOC2)n1
InChIInChI=1S/C10H17N3O2S/c1-2-5-16-6-8-12-9(15-13-8)10(11)3-4-14-7-10/h2-7,11H2,1H3
InChIKeyPXDMGWKPIBBCKO-UHFFFAOYSA-N
XLogP1.29
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 65130037) is 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CCCSCc1noc(C2(N)CCOC2)n1.
What is the InChIKey of 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is PXDMGWKPIBBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-5-16-6-8-12-9(15-13-8)10(11)3-4-14-7-10/h2-7,11H2,1H3.
What are the key properties of 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 243.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 65130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).