3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole

C19H20N2O2S — CID 40521783

IUPAC3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole
SMILESC[S@](=O)c1ccccc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)14-11-9-13(10-12-14)17-20-18(23-21-17)15-7-5-6-8-16(15)24(4)22/h5-12H,1-4H3/t24-/m0/s1
InChIKeyDZEFGWYINSYASX-DEOSSOPVSA-N
MW340.45 g/mol
LogP4.44
Rot. Bonds3

About 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole (PubChem CID 40521783) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole
PubChem CID40521783
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole
SMILESC[S@](=O)c1ccccc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)14-11-9-13(10-12-14)17-20-18(23-21-17)15-7-5-6-8-16(15)24(4)22/h5-12H,1-4H3/t24-/m0/s1
InChIKeyDZEFGWYINSYASX-DEOSSOPVSA-N
XLogP4.44
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771
N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99814846
2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
CID 175182291
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 168516715
N-tert-butyl-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3770450
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole (CID 40521783) is 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole is C[S@](=O)c1ccccc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is DZEFGWYINSYASX-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)14-11-9-13(10-12-14)17-20-18(23-21-17)15-7-5-6-8-16(15)24(4)22/h5-12H,1-4H3/t24-/m0/s1.
What are the key properties of 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 340.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 40521783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).