3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

C13H20N2O3S2 — CID 103500717

IUPAC3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC1SCC(c2noc(C(C)C(C)C(=O)O)n2)SC1C
InChIInChI=1S/C13H20N2O3S2/c1-6(7(2)13(16)17)12-14-11(15-18-12)10-5-19-8(3)9(4)20-10/h6-10H,5H2,1-4H3,(H,16,17)
InChIKeyLTFLZFWOWUPTRI-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.19
Rot. Bonds4

About 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 103500717) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID103500717
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC1SCC(c2noc(C(C)C(C)C(=O)O)n2)SC1C
InChIInChI=1S/C13H20N2O3S2/c1-6(7(2)13(16)17)12-14-11(15-18-12)10-5-19-8(3)9(4)20-10/h6-10H,5H2,1-4H3,(H,16,17)
InChIKeyLTFLZFWOWUPTRI-UHFFFAOYSA-N
XLogP3.19
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 103500717) is 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is CC1SCC(c2noc(C(C)C(C)C(=O)O)n2)SC1C.
What is the InChIKey of 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is LTFLZFWOWUPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-6(7(2)13(16)17)12-14-11(15-18-12)10-5-19-8(3)9(4)20-10/h6-10H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 316.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103500717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).