5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C11H10Cl2N2O2S2 — CID 2821506

IUPAC5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(CSCCOc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H10Cl2N2O2S2/c12-7-1-2-9(8(13)5-7)16-3-4-19-6-10-14-15-11(18)17-10/h1-2,5H,3-4,6H2,(H,15,18)
InChIKeyUHSRBUVMLVJEMW-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.35
Rot. Bonds6

About 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2821506) has the molecular formula C11H10Cl2N2O2S2 and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2821506
Molecular FormulaC11H10Cl2N2O2S2
Molecular Weight337.25 g/mol
Exact Mass335.96
IUPAC Name5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(CSCCOc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H10Cl2N2O2S2/c12-7-1-2-9(8(13)5-7)16-3-4-19-6-10-14-15-11(18)17-10/h1-2,5H,3-4,6H2,(H,15,18)
InChIKeyUHSRBUVMLVJEMW-UHFFFAOYSA-N
XLogP4.35
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 2821506) is 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(CSCCOc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UHSRBUVMLVJEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2S2/c12-7-1-2-9(8(13)5-7)16-3-4-19-6-10-14-15-11(18)17-10/h1-2,5H,3-4,6H2,(H,15,18).
What are the key properties of 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 337.25 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2821506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).