2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

C12H13N3O2S — CID 62694726

IUPAC2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCSCc1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C12H13N3O2S/c1-18-7-11-14-12(17-15-11)10-6-13-8-4-2-3-5-9(8)16-10/h2-5,10,13H,6-7H2,1H3
InChIKeyNZSKURSTKRAPHO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.48
Rot. Bonds3

About 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 62694726) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID62694726
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCSCc1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C12H13N3O2S/c1-18-7-11-14-12(17-15-11)10-6-13-8-4-2-3-5-9(8)16-10/h2-5,10,13H,6-7H2,1H3
InChIKeyNZSKURSTKRAPHO-UHFFFAOYSA-N
XLogP2.48
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 62694726) is 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is CSCc1noc(C2CNc3ccccc3O2)n1.
What is the InChIKey of 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NZSKURSTKRAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-18-7-11-14-12(17-15-11)10-6-13-8-4-2-3-5-9(8)16-10/h2-5,10,13H,6-7H2,1H3.
What are the key properties of 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 263.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 62694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).