2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole

C14H20N2O3S — CID 138047116

IUPAC2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
SMILESCOCCC(C)(C)CSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C14H20N2O3S/c1-10-11(5-7-18-10)12-15-16-13(19-12)20-9-14(2,3)6-8-17-4/h5,7H,6,8-9H2,1-4H3
InChIKeyWMQNKNDWVVUXNZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.79
Rot. Bonds7

About 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole

2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 138047116) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID138047116
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
SMILESCOCCC(C)(C)CSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C14H20N2O3S/c1-10-11(5-7-18-10)12-15-16-13(19-12)20-9-14(2,3)6-8-17-4/h5,7H,6,8-9H2,1-4H3
InChIKeyWMQNKNDWVVUXNZ-UHFFFAOYSA-N
XLogP3.79
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole (CID 138047116) is 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole is COCCC(C)(C)CSc1nnc(-c2ccoc2C)o1.
What is the InChIKey of 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is WMQNKNDWVVUXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-11(5-7-18-10)12-15-16-13(19-12)20-9-14(2,3)6-8-17-4/h5,7H,6,8-9H2,1-4H3.
What are the key properties of 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 296.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 138047116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).