2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole

C16H22N2O2S — CID 75519871

IUPAC2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole
SMILESCCC(c1ccccc1)S(=O)Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C16H22N2O2S/c1-5-13(12-9-7-6-8-10-12)21(19)11-14-17-18-15(20-14)16(2,3)4/h6-10,13H,5,11H2,1-4H3
InChIKeyMEARQZRGIPEEDO-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.77
Rot. Bonds5

About 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole

2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole (PubChem CID 75519871) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole
PubChem CID75519871
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole
SMILESCCC(c1ccccc1)S(=O)Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C16H22N2O2S/c1-5-13(12-9-7-6-8-10-12)21(19)11-14-17-18-15(20-14)16(2,3)4/h6-10,13H,5,11H2,1-4H3
InChIKeyMEARQZRGIPEEDO-UHFFFAOYSA-N
XLogP3.77
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole (CID 75519871) is 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole is CCC(c1ccccc1)S(=O)Cc1nnc(C(C)(C)C)o1.
What is the InChIKey of 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole?
The InChIKey is MEARQZRGIPEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-13(12-9-7-6-8-10-12)21(19)11-14-17-18-15(20-14)16(2,3)4/h6-10,13H,5,11H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole has a molecular weight of 306.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 75519871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).