2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole

C13H16N2O3S2 — CID 15954027

IUPAC2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
SMILESCCCCSc1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C13H16N2O3S2/c1-2-3-9-19-13-15-14-12(18-13)10-20(16,17)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyUJRFYPWSWMLMCF-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.94
Rot. Bonds7

About 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole

2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole (PubChem CID 15954027) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
PubChem CID15954027
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
SMILESCCCCSc1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C13H16N2O3S2/c1-2-3-9-19-13-15-14-12(18-13)10-20(16,17)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyUJRFYPWSWMLMCF-UHFFFAOYSA-N
XLogP2.94
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.94
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
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
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-Benzylsulfanyl-5-[(4-fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 141517466
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141517470

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole (CID 15954027) is 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole is CCCCSc1nnc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole?
The InChIKey is UJRFYPWSWMLMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-2-3-9-19-13-15-14-12(18-13)10-20(16,17)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole?
2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole has a molecular weight of 312.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 15954027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).