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

C14H22N2O4S — CID 116779644

IUPAC2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCOC1(c2noc(SCC(=O)O)n2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-19-14(7-5-13(2,3)6-8-14)11-15-12(20-16-11)21-9-10(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyLXBCGRFSGRVNOH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.08
Rot. Bonds6

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

2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 116779644) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID116779644
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCOC1(c2noc(SCC(=O)O)n2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-19-14(7-5-13(2,3)6-8-14)11-15-12(20-16-11)21-9-10(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyLXBCGRFSGRVNOH-UHFFFAOYSA-N
XLogP3.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 116742976
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 116742954
2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62955462
2-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116742957
2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 116744145
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742983
2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 116744107
4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527106
4-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744159
2-[[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65390942
3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780415

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 116779644) is 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is CCOC1(c2noc(SCC(=O)O)n2)CCC(C)(C)CC1.
What is the InChIKey of 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is LXBCGRFSGRVNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-19-14(7-5-13(2,3)6-8-14)11-15-12(20-16-11)21-9-10(17)18/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 116779644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).