3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole

C11H16N2O2S2 — CID 100689851

IUPAC3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESC1CC(c2nc([C@@H]3CSCCS3)no2)CCO1
InChIInChI=1S/C11H16N2O2S2/c1-3-14-4-2-8(1)11-12-10(13-15-11)9-7-16-5-6-17-9/h8-9H,1-7H2/t9-/m0/s1
InChIKeyACKQHINKGDFFJF-VIFPVBQESA-N
MW272.40 g/mol
LogP2.48
Rot. Bonds2

About 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole

3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 100689851) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID100689851
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Name3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESC1CC(c2nc([C@@H]3CSCCS3)no2)CCO1
InChIInChI=1S/C11H16N2O2S2/c1-3-14-4-2-8(1)11-12-10(13-15-11)9-7-16-5-6-17-9/h8-9H,1-7H2/t9-/m0/s1
InChIKeyACKQHINKGDFFJF-VIFPVBQESA-N
XLogP2.48
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 100689851) is 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole is C1CC(c2nc([C@@H]3CSCCS3)no2)CCO1.
What is the InChIKey of 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is ACKQHINKGDFFJF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-3-14-4-2-8(1)11-12-10(13-15-11)9-7-16-5-6-17-9/h8-9H,1-7H2/t9-/m0/s1.
What are the key properties of 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 272.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 100689851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).