3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane

C9H18O2S — CID 126647801

IUPAC3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane
SMILESCCOCCSCC1(C)COC1
InChIInChI=1S/C9H18O2S/c1-3-10-4-5-12-8-9(2)6-11-7-9/h3-8H2,1-2H3
InChIKeyIVQNRFPIZVOEJV-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.79
Rot. Bonds6

About 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane

3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane (PubChem CID 126647801) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane.

Molecular Properties

Compound Name3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane
PubChem CID126647801
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane
SMILESCCOCCSCC1(C)COC1
InChIInChI=1S/C9H18O2S/c1-3-10-4-5-12-8-9(2)6-11-7-9/h3-8H2,1-2H3
InChIKeyIVQNRFPIZVOEJV-UHFFFAOYSA-N
XLogP1.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane?
The IUPAC name of 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane (CID 126647801) is 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane.
What is the SMILES notation for 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane?
The canonical SMILES for 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane is CCOCCSCC1(C)COC1.
What is the InChIKey of 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane?
The InChIKey is IVQNRFPIZVOEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-10-4-5-12-8-9(2)6-11-7-9/h3-8H2,1-2H3.
What are the key properties of 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane?
3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane has a molecular weight of 190.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylsulfanylmethyl)-3-methyloxetane is sourced from PubChem (CID 126647801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).