5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C13H15N3O2S — CID 173487861

IUPAC5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)SN=Cc1cccc(-c2n[nH]c(=O)o2)c1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)19-14-8-9-5-4-6-10(7-9)11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17)
InChIKeyLULJHNODTDCDBO-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.90
Rot. Bonds3

About 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 173487861) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID173487861
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)SN=Cc1cccc(-c2n[nH]c(=O)o2)c1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)19-14-8-9-5-4-6-10(7-9)11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17)
InChIKeyLULJHNODTDCDBO-UHFFFAOYSA-N
XLogP2.90
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromophenyl)-3H-1,3,4-oxadiazol-2-one
CID 24874409
5-(3-ethylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 146425078
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 858350
N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine
CID 174813041
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-3H-1,3,4-oxadiazol-2-one
CID 146425094
(E)-N-tert-butylsulfanyl-1-(3,5-ditert-butylphenyl)methanimine
CID 130474035
5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 151625432
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
5-(3-methylimidazo[1,2-a]pyridin-7-yl)-3H-1,3,4-oxadiazol-2-one
CID 143706869
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
5-[4-(benzylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 102035420

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 173487861) is 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)SN=Cc1cccc(-c2n[nH]c(=O)o2)c1.
What is the InChIKey of 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is LULJHNODTDCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,3)19-14-8-9-5-4-6-10(7-9)11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17).
What are the key properties of 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 277.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 173487861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).