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

C12H13N3O2S — CID 106600482

IUPAC(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@@H](N)c1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C12H13N3O2S/c1-7(13)12-14-11(15-17-12)9-6-18-10-5-3-2-4-8(10)16-9/h2-5,7,9H,6,13H2,1H3/t7-,9?/m1/s1
InChIKeyWRBTYQJPQRRFQO-YOXFSPIKSA-N
MW263.32 g/mol
LogP2.32
Rot. Bonds2

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

(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 106600482) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID106600482
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@@H](N)c1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C12H13N3O2S/c1-7(13)12-14-11(15-17-12)9-6-18-10-5-3-2-4-8(10)16-9/h2-5,7,9H,6,13H2,1H3/t7-,9?/m1/s1
InChIKeyWRBTYQJPQRRFQO-YOXFSPIKSA-N
XLogP2.32
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
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
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106602360
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
CID 106601961
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106602068
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 106602114
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 106600482) is (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine is C[C@@H](N)c1nc(C2CSc3ccccc3O2)no1.
What is the InChIKey of (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is WRBTYQJPQRRFQO-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7(13)12-14-11(15-17-12)9-6-18-10-5-3-2-4-8(10)16-9/h2-5,7,9H,6,13H2,1H3/t7-,9?/m1/s1.
What are the key properties of (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 263.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 106600482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).