2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

C12H11Cl3N2OS — CID 56968381

IUPAC2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H11Cl3N2OS/c13-4-1-5-19-12-17-16-11(18-12)6-8-2-3-9(14)7-10(8)15/h2-3,7H,1,4-6H2
InChIKeyFWMJRDGJIKMIHZ-UHFFFAOYSA-N
MW337.66 g/mol
LogP4.69
Rot. Bonds6

About 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 56968381) has the molecular formula C12H11Cl3N2OS and a molecular weight of 337.66 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID56968381
Molecular FormulaC12H11Cl3N2OS
Molecular Weight337.66 g/mol
Exact Mass335.97
IUPAC Name2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H11Cl3N2OS/c13-4-1-5-19-12-17-16-11(18-12)6-8-2-3-9(14)7-10(8)15/h2-3,7H,1,4-6H2
InChIKeyFWMJRDGJIKMIHZ-UHFFFAOYSA-N
XLogP4.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (CID 56968381) is 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is ClCCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is FWMJRDGJIKMIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2OS/c13-4-1-5-19-12-17-16-11(18-12)6-8-2-3-9(14)7-10(8)15/h2-3,7H,1,4-6H2.
What are the key properties of 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 337.66 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56968381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).