2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole

C14H18N2O3S2 — CID 15954024

IUPAC2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
SMILESCCCCSc1nnc(C(C)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-10-20-14-16-15-13(19-14)11(2)21(17,18)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyAZOBZYZVOMFEGB-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.50
Rot. Bonds7

About 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole

2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole (PubChem CID 15954024) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
PubChem CID15954024
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
SMILESCCCCSc1nnc(C(C)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-10-20-14-16-15-13(19-14)11(2)21(17,18)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyAZOBZYZVOMFEGB-UHFFFAOYSA-N
XLogP3.50
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.50
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)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
CID 15954023
Methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 15954026
2-(Benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
CID 15954027
5-[(Phenylsulfonyl)methyl]-1,3,4-oxadiazol-2-amine
CID 13572975
5-[2-(Benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 33678301
2-(((4-Chlorophenyl)sulfonyl)methyl)-5-(methylsulfonyl)-1,3,4-oxadiazole
CID 141519779
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
5-[(4-Fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole-2-sulfonic acid
CID 141519773

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole (CID 15954024) is 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole is CCCCSc1nnc(C(C)S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole?
The InChIKey is AZOBZYZVOMFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-3-4-10-20-14-16-15-13(19-14)11(2)21(17,18)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole?
2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole has a molecular weight of 326.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 15954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).