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

C11H10ClN3O3S — CID 56968610

IUPAC2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(SCCCl)o2)c1
InChIInChI=1S/C11H10ClN3O3S/c12-4-5-19-11-14-13-10(18-11)7-8-2-1-3-9(6-8)15(16)17/h1-3,6H,4-5,7H2
InChIKeySDYBTHGBCJXZFL-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.90
Rot. Bonds6

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

2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 56968610) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
PubChem CID56968610
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(SCCCl)o2)c1
InChIInChI=1S/C11H10ClN3O3S/c12-4-5-19-11-14-13-10(18-11)7-8-2-1-3-9(6-8)15(16)17/h1-3,6H,4-5,7H2
InChIKeySDYBTHGBCJXZFL-UHFFFAOYSA-N
XLogP2.90
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-Benzyl-5-[(4-nitrobenzyl)thio]-1,3,4-oxadiazole
CID 2712501
1-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propan-2-one
CID 1467909
2-(3-Chloropropylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 56968611
2-[(3-Nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 56968612
N,N-Dimethyl-2-[5-(4-nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 1467910
2-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propionamide
CID 3219534
S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968613
2-Cyclohexyl-5-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 172466666
2-((5-Benzyl-1,3,4-oxadiazol-2-yl)thio)-1-(3-nitrophenyl)ethanone
CID 1587903
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 21850402
2-[(3-Fluorophenyl)methyl]-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 53585160
2-Benzyl-5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 72023540

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole (CID 56968610) is 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(Cc2nnc(SCCCl)o2)c1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is SDYBTHGBCJXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c12-4-5-19-11-14-13-10(18-11)7-8-2-1-3-9(6-8)15(16)17/h1-3,6H,4-5,7H2.
What are the key properties of 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole?
2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 299.74 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56968610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).