2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione

C13H16N2O2S — CID 170924004

IUPAC2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
SMILESCC(C)(C)c1ccc(OCC2N=NC(=S)O2)cc1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)9-4-6-10(7-5-9)16-8-11-14-15-12(18)17-11/h4-7,11H,8H2,1-3H3
InChIKeyDECJWZCIMSJUGL-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.46
Rot. Bonds3

About 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione

2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione (PubChem CID 170924004) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
PubChem CID170924004
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
SMILESCC(C)(C)c1ccc(OCC2N=NC(=S)O2)cc1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)9-4-6-10(7-5-9)16-8-11-14-15-12(18)17-11/h4-7,11H,8H2,1-3H3
InChIKeyDECJWZCIMSJUGL-UHFFFAOYSA-N
XLogP3.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
CID 170923839
3-[(4-tert-butylphenoxy)methyl]-4-methyl-3H-1,2,4-triazole-5-thione
CID 170921933
(5S)-5-[(4-tert-butylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67060987
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
(2S)-2-[(4-tert-butylphenoxy)methyl]-3,5-dihydro-2H-[1,3]oxazolo[3,2-a]pyrimidine
CID 141219157
(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 132536002
4-[(4-tert-butylphenoxy)methyl]piperidine;hydrochloride
CID 46735634
2-[(4-tert-butylphenoxy)methyl]-N-methylcyclopropan-1-amine
CID 112547457
copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173340670
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
(13S)-13-[(4-tert-butylphenoxy)methyl]-14-oxa-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene
CID 44512222

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione (CID 170924004) is 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione is CC(C)(C)c1ccc(OCC2N=NC(=S)O2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The InChIKey is DECJWZCIMSJUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,3)9-4-6-10(7-5-9)16-8-11-14-15-12(18)17-11/h4-7,11H,8H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione has a molecular weight of 264.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione is sourced from PubChem (CID 170924004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).