1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate

C13H24O3S — CID 123663266

IUPAC1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OC(C)OCCC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-11(16-13(14)10-17-2)15-9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3
InChIKeyVRMKWUBMBZBSOY-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.23
Rot. Bonds7

About 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate

1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate (PubChem CID 123663266) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate.

Molecular Properties

Compound Name1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate
PubChem CID123663266
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OC(C)OCCC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-11(16-13(14)10-17-2)15-9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3
InChIKeyVRMKWUBMBZBSOY-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate?
The IUPAC name of 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate (CID 123663266) is 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate.
What is the SMILES notation for 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate?
The canonical SMILES for 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate is CSCC(=O)OC(C)OCCC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate?
The InChIKey is VRMKWUBMBZBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(16-13(14)10-17-2)15-9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate?
1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate has a molecular weight of 260.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethoxy)ethyl 2-methylsulfanylacetate is sourced from PubChem (CID 123663266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).