1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate

C14H15ClN2O3S — CID 84600040

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate
SMILESCCSc1cc(Cl)ccc1C(=O)OC(C)c1nnc(C)o1
InChIInChI=1S/C14H15ClN2O3S/c1-4-21-12-7-10(15)5-6-11(12)14(18)19-8(2)13-17-16-9(3)20-13/h5-8H,4H2,1-3H3
InChIKeyXBYYPSGMXBZKPX-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.06
Rot. Bonds5

About 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate (PubChem CID 84600040) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate
PubChem CID84600040
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate
SMILESCCSc1cc(Cl)ccc1C(=O)OC(C)c1nnc(C)o1
InChIInChI=1S/C14H15ClN2O3S/c1-4-21-12-7-10(15)5-6-11(12)14(18)19-8(2)13-17-16-9(3)20-13/h5-8H,4H2,1-3H3
InChIKeyXBYYPSGMXBZKPX-UHFFFAOYSA-N
XLogP4.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate (CID 84600040) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate is CCSc1cc(Cl)ccc1C(=O)OC(C)c1nnc(C)o1.
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate?
The InChIKey is XBYYPSGMXBZKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-4-21-12-7-10(15)5-6-11(12)14(18)19-8(2)13-17-16-9(3)20-13/h5-8H,4H2,1-3H3.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate?
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate has a molecular weight of 326.81 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-chloro-2-ethylsulfanylbenzoate is sourced from PubChem (CID 84600040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).