3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C14H18N2O2S — CID 134003527

IUPAC3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(SCc2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)13-15-12(18-16-13)9-19-11-7-5-10(17-4)6-8-11/h5-8H,9H2,1-4H3
InChIKeyLXOZSRGTWXMMHZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.67
Rot. Bonds4

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

3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 134003527) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID134003527
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(SCc2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)13-15-12(18-16-13)9-19-11-7-5-10(17-4)6-8-11/h5-8H,9H2,1-4H3
InChIKeyLXOZSRGTWXMMHZ-UHFFFAOYSA-N
XLogP3.67
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 134003527) is 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(SCc2nc(C(C)(C)C)no2)cc1.
What is the InChIKey of 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LXOZSRGTWXMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)13-15-12(18-16-13)9-19-11-7-5-10(17-4)6-8-11/h5-8H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 278.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 134003527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).