5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione

C11H11ClN2O2S — CID 3033664

IUPAC5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(OCCc2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C11H11ClN2O2S/c1-7-6-8(2-3-9(7)12)15-5-4-10-13-14-11(17)16-10/h2-3,6H,4-5H2,1H3,(H,14,17)
InChIKeyIQHFUSJYXCNNQL-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.32
Rot. Bonds4

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

5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3033664) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3033664
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(OCCc2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C11H11ClN2O2S/c1-7-6-8(2-3-9(7)12)15-5-4-10-13-14-11(17)16-10/h2-3,6H,4-5H2,1H3,(H,14,17)
InChIKeyIQHFUSJYXCNNQL-UHFFFAOYSA-N
XLogP3.32
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.32
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-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione (CID 3033664) is 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cc(OCCc2n[nH]c(=S)o2)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IQHFUSJYXCNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-7-6-8(2-3-9(7)12)15-5-4-10-13-14-11(17)16-10/h2-3,6H,4-5H2,1H3,(H,14,17).
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 270.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylphenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3033664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).