2-(3-methylsulfanylpropoxy)oxane

C9H18O2S — CID 89085038

IUPAC2-(3-methylsulfanylpropoxy)oxane
SMILESCSCCCOC1CCCCO1
InChIInChI=1S/C9H18O2S/c1-12-8-4-7-11-9-5-2-3-6-10-9/h9H,2-8H2,1H3
InChIKeyQKGGMAIIWCJBOU-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.28
Rot. Bonds5

About 2-(3-methylsulfanylpropoxy)oxane

2-(3-methylsulfanylpropoxy)oxane (PubChem CID 89085038) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropoxy)oxane.

Molecular Properties

Compound Name2-(3-methylsulfanylpropoxy)oxane
PubChem CID89085038
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-(3-methylsulfanylpropoxy)oxane
SMILESCSCCCOC1CCCCO1
InChIInChI=1S/C9H18O2S/c1-12-8-4-7-11-9-5-2-3-6-10-9/h9H,2-8H2,1H3
InChIKeyQKGGMAIIWCJBOU-UHFFFAOYSA-N
XLogP2.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.28
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-(3-methylsulfanylpropoxy)oxane?
The IUPAC name of 2-(3-methylsulfanylpropoxy)oxane (CID 89085038) is 2-(3-methylsulfanylpropoxy)oxane.
What is the SMILES notation for 2-(3-methylsulfanylpropoxy)oxane?
The canonical SMILES for 2-(3-methylsulfanylpropoxy)oxane is CSCCCOC1CCCCO1.
What is the InChIKey of 2-(3-methylsulfanylpropoxy)oxane?
The InChIKey is QKGGMAIIWCJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-12-8-4-7-11-9-5-2-3-6-10-9/h9H,2-8H2,1H3.
What are the key properties of 2-(3-methylsulfanylpropoxy)oxane?
2-(3-methylsulfanylpropoxy)oxane has a molecular weight of 190.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropoxy)oxane is sourced from PubChem (CID 89085038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).