4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol

C12H20N2O3S — CID 79968839

IUPAC4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCC(C)C(c1nc(C2CSCCO2)no1)C(C)O
InChIInChI=1S/C12H20N2O3S/c1-7(2)10(8(3)15)12-13-11(14-17-12)9-6-18-5-4-16-9/h7-10,15H,4-6H2,1-3H3
InChIKeyGQZPSXWDZJFUTO-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.99
Rot. Bonds4

About 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol

4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 79968839) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID79968839
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCC(C)C(c1nc(C2CSCCO2)no1)C(C)O
InChIInChI=1S/C12H20N2O3S/c1-7(2)10(8(3)15)12-13-11(14-17-12)9-6-18-5-4-16-9/h7-10,15H,4-6H2,1-3H3
InChIKeyGQZPSXWDZJFUTO-UHFFFAOYSA-N
XLogP1.99
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 79968839) is 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is CC(C)C(c1nc(C2CSCCO2)no1)C(C)O.
What is the InChIKey of 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is GQZPSXWDZJFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-7(2)10(8(3)15)12-13-11(14-17-12)9-6-18-5-4-16-9/h7-10,15H,4-6H2,1-3H3.
What are the key properties of 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 272.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 79968839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).