ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate

C13H22N2O3S — CID 116699752

IUPACethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3S/c1-3-5-6-7-8-9-10-19-13-15-14-11(18-13)12(16)17-4-2/h3-10H2,1-2H3
InChIKeySXCQCJGURKTAES-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.70
Rot. Bonds10

About ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699752) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699752
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3S/c1-3-5-6-7-8-9-10-19-13-15-14-11(18-13)12(16)17-4-2/h3-10H2,1-2H3
InChIKeySXCQCJGURKTAES-UHFFFAOYSA-N
XLogP3.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700352
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699770
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116699752) is ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCCCSc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is SXCQCJGURKTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-5-6-7-8-9-10-19-13-15-14-11(18-13)12(16)17-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).