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

C12H12ClN3O3S — CID 56968611

IUPAC2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(SCCCCl)o2)c1
InChIInChI=1S/C12H12ClN3O3S/c13-5-2-6-20-12-15-14-11(19-12)8-9-3-1-4-10(7-9)16(17)18/h1,3-4,7H,2,5-6,8H2
InChIKeyQWHSDFFMSUKVKJ-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.29
Rot. Bonds7

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

2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 56968611) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
PubChem CID56968611
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(SCCCCl)o2)c1
InChIInChI=1S/C12H12ClN3O3S/c13-5-2-6-20-12-15-14-11(19-12)8-9-3-1-4-10(7-9)16(17)18/h1,3-4,7H,2,5-6,8H2
InChIKeyQWHSDFFMSUKVKJ-UHFFFAOYSA-N
XLogP3.29
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole (CID 56968611) is 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(Cc2nnc(SCCCCl)o2)c1.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is QWHSDFFMSUKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-5-2-6-20-12-15-14-11(19-12)8-9-3-1-4-10(7-9)16(17)18/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 313.77 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56968611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).