2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C14H22N2O4S — CID 116744145

IUPAC2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCCOC1(c2noc(CSCC(=O)O)n2)CCCC(C)C1
InChIInChI=1S/C14H22N2O4S/c1-3-19-14(6-4-5-10(2)7-14)13-15-11(20-16-13)8-21-9-12(17)18/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyRBJDLUXLMDORNG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.83
Rot. Bonds7

About 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 116744145) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID116744145
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCCOC1(c2noc(CSCC(=O)O)n2)CCCC(C)C1
InChIInChI=1S/C14H22N2O4S/c1-3-19-14(6-4-5-10(2)7-14)13-15-11(20-16-13)8-21-9-12(17)18/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyRBJDLUXLMDORNG-UHFFFAOYSA-N
XLogP2.83
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742888
1-cyclopropyl-2-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 116780837
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 116742896
3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780451
4-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116742839
1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 116780825
4-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116742919
[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 116778355
N-cyclopropyl-3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116778278
1-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116742898
3-[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116742867
3-(1-ethoxy-3-methylcyclohexyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 116742913

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 116744145) is 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is CCOC1(c2noc(CSCC(=O)O)n2)CCCC(C)C1.
What is the InChIKey of 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is RBJDLUXLMDORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-19-14(6-4-5-10(2)7-14)13-15-11(20-16-13)8-21-9-12(17)18/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 116744145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).