2-(2-methylsulfanylethoxy)oxane

C8H16O2S — CID 89031036

IUPAC2-(2-methylsulfanylethoxy)oxane
SMILESCSCCOC1CCCCO1
InChIInChI=1S/C8H16O2S/c1-11-7-6-10-8-4-2-3-5-9-8/h8H,2-7H2,1H3
InChIKeyWMULBONERKCVEX-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds4

About 2-(2-methylsulfanylethoxy)oxane

2-(2-methylsulfanylethoxy)oxane (PubChem CID 89031036) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(2-methylsulfanylethoxy)oxane.

Molecular Properties

Compound Name2-(2-methylsulfanylethoxy)oxane
PubChem CID89031036
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(2-methylsulfanylethoxy)oxane
SMILESCSCCOC1CCCCO1
InChIInChI=1S/C8H16O2S/c1-11-7-6-10-8-4-2-3-5-9-8/h8H,2-7H2,1H3
InChIKeyWMULBONERKCVEX-UHFFFAOYSA-N
XLogP1.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
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 2-(2-methylsulfanylethoxy)oxane?
The IUPAC name of 2-(2-methylsulfanylethoxy)oxane (CID 89031036) is 2-(2-methylsulfanylethoxy)oxane.
What is the SMILES notation for 2-(2-methylsulfanylethoxy)oxane?
The canonical SMILES for 2-(2-methylsulfanylethoxy)oxane is CSCCOC1CCCCO1.
What is the InChIKey of 2-(2-methylsulfanylethoxy)oxane?
The InChIKey is WMULBONERKCVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-11-7-6-10-8-4-2-3-5-9-8/h8H,2-7H2,1H3.
What are the key properties of 2-(2-methylsulfanylethoxy)oxane?
2-(2-methylsulfanylethoxy)oxane has a molecular weight of 176.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethoxy)oxane is sourced from PubChem (CID 89031036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).