2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole

C16H22N2O3S2 — CID 15954023

IUPAC2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
SMILESCCCCCSc1nnc(C(CC)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C16H22N2O3S2/c1-3-5-9-12-22-16-18-17-15(21-16)14(4-2)23(19,20)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeyBAOUQAODFPYJLY-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.28
Rot. Bonds9

About 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole

2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole (PubChem CID 15954023) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
PubChem CID15954023
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
SMILESCCCCCSc1nnc(C(CC)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C16H22N2O3S2/c1-3-5-9-12-22-16-18-17-15(21-16)14(4-2)23(19,20)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeyBAOUQAODFPYJLY-UHFFFAOYSA-N
XLogP4.28
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(Benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
CID 15954024
Methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 15954026
2-(Benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
CID 15954027
2-Benzenesulfonylmethyl-5-trifluoromethyl-[1,3,4]oxadiazole
CID 67267429
2-Ethylsulfanyl-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463346
2-[(4-Fluorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463348
2-Ethylsulfanyl-5-[(4-fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 141517465
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141517470
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 141519774
2-[3-(4-Fluorophenyl)sulfonylpropylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 56065795
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methyl-1,3,4-oxadiazole
CID 62814647
2-[(2-Fluorophenyl)sulfonylmethyl]-5-methyl-1,3,4-oxadiazole
CID 62814824

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole (CID 15954023) is 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole is CCCCCSc1nnc(C(CC)S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole?
The InChIKey is BAOUQAODFPYJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-3-5-9-12-22-16-18-17-15(21-16)14(4-2)23(19,20)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole?
2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole has a molecular weight of 354.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 15954023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).