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

C10H10N2O3S — CID 2447511

IUPAC5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(OCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N2O3S/c1-13-7-2-4-8(5-3-7)14-6-9-11-12-10(16)15-9/h2-5H,6H2,1H3,(H,12,16)
InChIKeyRMGYHGUVGLHBIF-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.32
Rot. Bonds4

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

5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2447511) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2447511
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(OCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N2O3S/c1-13-7-2-4-8(5-3-7)14-6-9-11-12-10(16)15-9/h2-5H,6H2,1H3,(H,12,16)
InChIKeyRMGYHGUVGLHBIF-UHFFFAOYSA-N
XLogP2.32
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 2447511) is 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(OCc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RMGYHGUVGLHBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-13-7-2-4-8(5-3-7)14-6-9-11-12-10(16)15-9/h2-5H,6H2,1H3,(H,12,16).
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 238.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2447511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).