ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C8H11FN2O3S — CID 116700357

IUPACethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCF)o1
InChIInChI=1S/C8H11FN2O3S/c1-2-13-7(12)6-10-11-8(14-6)15-5-3-4-9/h2-5H2,1H3
InChIKeyKYJUIYFAADPQAX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.70
Rot. Bonds6

About ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700357) has the molecular formula C8H11FN2O3S and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700357
Molecular FormulaC8H11FN2O3S
Molecular Weight234.25 g/mol
Exact Mass234.05
IUPAC Nameethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCF)o1
InChIInChI=1S/C8H11FN2O3S/c1-2-13-7(12)6-10-11-8(14-6)15-5-3-4-9/h2-5H2,1H3
InChIKeyKYJUIYFAADPQAX-UHFFFAOYSA-N
XLogP1.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700357) is ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCCF)o1.
What is the InChIKey of ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KYJUIYFAADPQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O3S/c1-2-13-7(12)6-10-11-8(14-6)15-5-3-4-9/h2-5H2,1H3.
What are the key properties of ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).