5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione

C15H10Cl2N2O2S — CID 1479891

IUPAC5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)o1
InChIInChI=1S/C15H10Cl2N2O2S/c16-11-5-4-10(13(17)7-11)8-20-12-3-1-2-9(6-12)14-18-19-15(22)21-14/h1-7H,8H2,(H,19,22)
InChIKeyXINIVONEXZCGFV-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.28
Rot. Bonds4

About 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 1479891) has the molecular formula C15H10Cl2N2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID1479891
Molecular FormulaC15H10Cl2N2O2S
Molecular Weight353.23 g/mol
Exact Mass351.98
IUPAC Name5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)o1
InChIInChI=1S/C15H10Cl2N2O2S/c16-11-5-4-10(13(17)7-11)8-20-12-3-1-2-9(6-12)14-18-19-15(22)21-14/h1-7H,8H2,(H,19,22)
InChIKeyXINIVONEXZCGFV-UHFFFAOYSA-N
XLogP5.28
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.28
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

ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[(3,4-dichlorophenyl)methyl]pyrazole
CID 5112496
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1477544
3-chloro-4-[(3-hydroxyphenoxy)methyl]phenol
CID 117219618
[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530136
2-amino-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406404
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178708
3-[(2,4-dichlorophenyl)methoxy]quinoline
CID 107388172
4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1H-pyridin-2-one
CID 166715606
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727697
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 91678634

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 1479891) is 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)o1.
What is the InChIKey of 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XINIVONEXZCGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S/c16-11-5-4-10(13(17)7-11)8-20-12-3-1-2-9(6-12)14-18-19-15(22)21-14/h1-7H,8H2,(H,19,22).
What are the key properties of 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 353.23 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1479891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).