2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole

C16H11N3OS2 — CID 3458383

IUPAC2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H11N3OS2/c21-11-17-14-8-6-13(7-9-14)15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyOLVRTTZNNXZFMK-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.76
Rot. Bonds5

About 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole (PubChem CID 3458383) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole
PubChem CID3458383
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H11N3OS2/c21-11-17-14-8-6-13(7-9-14)15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyOLVRTTZNNXZFMK-UHFFFAOYSA-N
XLogP4.76
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole (CID 3458383) is 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole is S=C=Nc1ccc(-c2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole?
The InChIKey is OLVRTTZNNXZFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c21-11-17-14-8-6-13(7-9-14)15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole has a molecular weight of 325.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-isothiocyanatophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3458383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).