3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C11H16N4OS3 — CID 47154950

IUPAC3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCSc1nnc(SCc2nc(C(C)(C)C)no2)s1
InChIInChI=1S/C11H16N4OS3/c1-5-17-9-13-14-10(19-9)18-6-7-12-8(15-16-7)11(2,3)4/h5-6H2,1-4H3
InChIKeyDHHJYGAHZDLWMF-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.62
Rot. Bonds5

About 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 47154950) has the molecular formula C11H16N4OS3 and a molecular weight of 316.48 g/mol. Its IUPAC name is 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID47154950
Molecular FormulaC11H16N4OS3
Molecular Weight316.48 g/mol
Exact Mass316.05
IUPAC Name3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCSc1nnc(SCc2nc(C(C)(C)C)no2)s1
InChIInChI=1S/C11H16N4OS3/c1-5-17-9-13-14-10(19-9)18-6-7-12-8(15-16-7)11(2,3)4/h5-6H2,1-4H3
InChIKeyDHHJYGAHZDLWMF-UHFFFAOYSA-N
XLogP3.62
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 47154950) is 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCSc1nnc(SCc2nc(C(C)(C)C)no2)s1.
What is the InChIKey of 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DHHJYGAHZDLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS3/c1-5-17-9-13-14-10(19-9)18-6-7-12-8(15-16-7)11(2,3)4/h5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 316.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47154950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).