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

C12H19N3O2S2 — CID 115385187

IUPAC4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1SCCSC1c1noc(C2(C)COCC2N)n1
InChIInChI=1S/C12H19N3O2S2/c1-7-9(19-4-3-18-7)10-14-11(17-15-10)12(2)6-16-5-8(12)13/h7-9H,3-6,13H2,1-2H3
InChIKeyWWYZQHOFXZNNRX-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.59
Rot. Bonds2

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

4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 115385187) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID115385187
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1SCCSC1c1noc(C2(C)COCC2N)n1
InChIInChI=1S/C12H19N3O2S2/c1-7-9(19-4-3-18-7)10-14-11(17-15-10)12(2)6-16-5-8(12)13/h7-9H,3-6,13H2,1-2H3
InChIKeyWWYZQHOFXZNNRX-UHFFFAOYSA-N
XLogP1.59
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 115385187) is 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CC1SCCSC1c1noc(C2(C)COCC2N)n1.
What is the InChIKey of 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is WWYZQHOFXZNNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-7-9(19-4-3-18-7)10-14-11(17-15-10)12(2)6-16-5-8(12)13/h7-9H,3-6,13H2,1-2H3.
What are the key properties of 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 301.44 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 115385187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).