2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole

C16H12N4O6S — CID 127047041

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C16H12N4O6S/c1-25-14-4-2-3-11(7-14)15-17-18-16(26-15)27-9-10-5-12(19(21)22)8-13(6-10)20(23)24/h2-8H,9H2,1H3
InChIKeyWKFXZLJNYLTJEW-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.85
Rot. Bonds7

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 127047041) has the molecular formula C16H12N4O6S and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID127047041
Molecular FormulaC16H12N4O6S
Molecular Weight388.36 g/mol
Exact Mass388.05
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C16H12N4O6S/c1-25-14-4-2-3-11(7-14)15-17-18-16(26-15)27-9-10-5-12(19(21)22)8-13(6-10)20(23)24/h2-8H,9H2,1H3
InChIKeyWKFXZLJNYLTJEW-UHFFFAOYSA-N
XLogP3.85
TPSA134.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole (CID 127047041) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole is COc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WKFXZLJNYLTJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S/c1-25-14-4-2-3-11(7-14)15-17-18-16(26-15)27-9-10-5-12(19(21)22)8-13(6-10)20(23)24/h2-8H,9H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 388.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127047041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).