methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C12H18N2O3S — CID 79734680

IUPACmethyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCC(C)SCc1noc(C2(C(=O)OC)CC2)n1
InChIInChI=1S/C12H18N2O3S/c1-4-8(2)18-7-9-13-10(17-14-9)12(5-6-12)11(15)16-3/h8H,4-7H2,1-3H3
InChIKeyVMJUZBMLBZJUEJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.31
Rot. Bonds6

About methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79734680) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79734680
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCC(C)SCc1noc(C2(C(=O)OC)CC2)n1
InChIInChI=1S/C12H18N2O3S/c1-4-8(2)18-7-9-13-10(17-14-9)12(5-6-12)11(15)16-3/h8H,4-7H2,1-3H3
InChIKeyVMJUZBMLBZJUEJ-UHFFFAOYSA-N
XLogP2.31
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79734680) is methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCC(C)SCc1noc(C2(C(=O)OC)CC2)n1.
What is the InChIKey of methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is VMJUZBMLBZJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-8(2)18-7-9-13-10(17-14-9)12(5-6-12)11(15)16-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).