ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C14H20N2O3S2 — CID 115385428

IUPACethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C3SCCSC3CC)no2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-3-9-10(21-8-7-20-9)11-15-12(19-16-11)14(5-6-14)13(17)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYDYKXXAHPIZWOD-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.96
Rot. Bonds5

About ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 115385428) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID115385428
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C3SCCSC3CC)no2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-3-9-10(21-8-7-20-9)11-15-12(19-16-11)14(5-6-14)13(17)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYDYKXXAHPIZWOD-UHFFFAOYSA-N
XLogP2.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 115385428) is ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(C3SCCSC3CC)no2)CC1.
What is the InChIKey of ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is YDYKXXAHPIZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-9-10(21-8-7-20-9)11-15-12(19-16-11)14(5-6-14)13(17)18-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).