2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole

C11H20N2OS — CID 139483760

IUPAC2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole
SMILESCSCCCc1nnc(CC(C)(C)C)o1
InChIInChI=1S/C11H20N2OS/c1-11(2,3)8-10-13-12-9(14-10)6-5-7-15-4/h5-8H2,1-4H3
InChIKeyMXHWTJLOMFHUMY-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.95
Rot. Bonds5

About 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole

2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole (PubChem CID 139483760) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole
PubChem CID139483760
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole
SMILESCSCCCc1nnc(CC(C)(C)C)o1
InChIInChI=1S/C11H20N2OS/c1-11(2,3)8-10-13-12-9(14-10)6-5-7-15-4/h5-8H2,1-4H3
InChIKeyMXHWTJLOMFHUMY-UHFFFAOYSA-N
XLogP2.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-5-(2,3,3-trimethylbutan-2-yl)-1,3,4-oxadiazole
CID 89381364
2-Tert-butyl-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
CID 118391800
2-Methyl-5-(2-methylsulfanylbutan-2-yl)-1,3,4-oxadiazole
CID 123435203
2-Tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole
CID 130636604
2-Tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 130678733
2-(2,2-Dimethylpropyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 130891651
2-Tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole
CID 135265129
2-(2,2-Dimethylpropyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 139460137
2,5-Bis(2,2-dimethylpropyl)-1,3,4-oxadiazole
CID 139460176
2-(2,2-Dimethylpropyl)-5-propyl-1,3,4-oxadiazole
CID 139483718
Ethane;2-methyl-5-(2-methylbutan-2-yl)-1,3,4-oxadiazole
CID 143926320
3-[5-(2,2-Dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol
CID 146353391

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole (CID 139483760) is 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole is CSCCCc1nnc(CC(C)(C)C)o1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole?
The InChIKey is MXHWTJLOMFHUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-11(2,3)8-10-13-12-9(14-10)6-5-7-15-4/h5-8H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole?
2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole has a molecular weight of 228.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 139483760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).