4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C15H15N3O2S — CID 106602360

IUPAC4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C15H15N3O2S/c1-10(6-7-16)8-14-17-15(18-20-14)12-9-21-13-5-3-2-4-11(13)19-12/h2-5,10,12H,6,8-9H2,1H3
InChIKeyGHEISLKIAXYCKO-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.39
Rot. Bonds4

About 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106602360) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106602360
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C15H15N3O2S/c1-10(6-7-16)8-14-17-15(18-20-14)12-9-21-13-5-3-2-4-11(13)19-12/h2-5,10,12H,6,8-9H2,1H3
InChIKeyGHEISLKIAXYCKO-UHFFFAOYSA-N
XLogP3.39
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 106602074
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525888
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524922
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
CID 106601961
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 106602114
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106602360) is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(C2CSc3ccccc3O2)no1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is GHEISLKIAXYCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10(6-7-16)8-14-17-15(18-20-14)12-9-21-13-5-3-2-4-11(13)19-12/h2-5,10,12H,6,8-9H2,1H3.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 301.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106602360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).