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

C13H15N3O2S — CID 66239900

IUPAC4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H15N3O2S/c14-11-7-17-6-10(11)13-15-12(16-18-13)8-19-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2
InChIKeyYETUXDVUDPDINE-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.80
Rot. Bonds4

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

4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 66239900) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID66239900
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H15N3O2S/c14-11-7-17-6-10(11)13-15-12(16-18-13)8-19-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2
InChIKeyYETUXDVUDPDINE-UHFFFAOYSA-N
XLogP1.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 66239900) is 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1COCC1c1nc(CSc2ccccc2)no1.
What is the InChIKey of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is YETUXDVUDPDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11-7-17-6-10(11)13-15-12(16-18-13)8-19-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2.
What are the key properties of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 277.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 66239900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).