5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

C13H16N2O2S — CID 1092833

IUPAC5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C13H16N2O2S/c1-8(2)10-5-4-9(3)6-11(10)16-7-12-14-15-13(18)17-12/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyUISXQZZCFHIEPU-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.74
Rot. Bonds4

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

5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 1092833) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID1092833
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C13H16N2O2S/c1-8(2)10-5-4-9(3)6-11(10)16-7-12-14-15-13(18)17-12/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyUISXQZZCFHIEPU-UHFFFAOYSA-N
XLogP3.74
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2433150
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CID 2235547
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CID 834865
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CID 2916972
CID 2916972
CID 880178
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CID 972500
CID 972500
CID 3157654
CID 3157654
CID 168287106
CID 168287106
CID 3033665
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CID 883310
CID 883310
CID 44244040
CID 44244040

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 1092833) is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UISXQZZCFHIEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)10-5-4-9(3)6-11(10)16-7-12-14-15-13(18)17-12/h4-6,8H,7H2,1-3H3,(H,15,18).
What are the key properties of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 264.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1092833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).