5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione

C12H14N2O2S — CID 3033665

IUPAC5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OC(C)(C)c2n[nH]c(=S)o2)c1
InChIInChI=1S/C12H14N2O2S/c1-8-5-4-6-9(7-8)16-12(2,3)10-13-14-11(17)15-10/h4-7H,1-3H3,(H,14,17)
InChIKeyRSWXZWLOSMUIIN-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.35
Rot. Bonds3

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

5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3033665) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3033665
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(OC(C)(C)c2n[nH]c(=S)o2)c1
InChIInChI=1S/C12H14N2O2S/c1-8-5-4-6-9(7-8)16-12(2,3)10-13-14-11(17)15-10/h4-7H,1-3H3,(H,14,17)
InChIKeyRSWXZWLOSMUIIN-UHFFFAOYSA-N
XLogP3.35
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione (CID 3033665) is 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1cccc(OC(C)(C)c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RSWXZWLOSMUIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-5-4-6-9(7-8)16-12(2,3)10-13-14-11(17)15-10/h4-7H,1-3H3,(H,14,17).
What are the key properties of 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 250.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3033665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).