3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane

C14H30O2S — CID 91025407

IUPAC3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane
SMILESCCC(CC)(CCOC(C)(C)SC)OC(C)C
InChIInChI=1S/C14H30O2S/c1-8-14(9-2,16-12(3)4)10-11-15-13(5,6)17-7/h12H,8-11H2,1-7H3
InChIKeyKBKZICPQVMKDFA-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.48
Rot. Bonds9

About 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane

3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane (PubChem CID 91025407) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane.

Molecular Properties

Compound Name3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane
PubChem CID91025407
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Name3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane
SMILESCCC(CC)(CCOC(C)(C)SC)OC(C)C
InChIInChI=1S/C14H30O2S/c1-8-14(9-2,16-12(3)4)10-11-15-13(5,6)17-7/h12H,8-11H2,1-7H3
InChIKeyKBKZICPQVMKDFA-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Methoxy-3-methylpentoxy)-3-methylbutane-1-thiol
CID 89317186
3-Methoxy-3-methyl-1-(2-methylsulfanylethoxy)butane
CID 123384203
2,4-Dimethyl-1-(3-methyl-1-propan-2-yloxypentan-3-yl)oxy-1-methylsulfanylpentane
CID 134419043

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane?
The IUPAC name of 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane (CID 91025407) is 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane.
What is the SMILES notation for 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane?
The canonical SMILES for 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane is CCC(CC)(CCOC(C)(C)SC)OC(C)C.
What is the InChIKey of 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane?
The InChIKey is KBKZICPQVMKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-8-14(9-2,16-12(3)4)10-11-15-13(5,6)17-7/h12H,8-11H2,1-7H3.
What are the key properties of 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane?
3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane has a molecular weight of 262.46 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylsulfanylpropan-2-yloxy)-3-propan-2-yloxypentane is sourced from PubChem (CID 91025407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).