2,2-diethoxythiane

C9H18O2S — CID 21161896

IUPAC2,2-diethoxythiane
SMILESCCOC1(OCC)CCCCS1
InChIInChI=1S/C9H18O2S/c1-3-10-9(11-4-2)7-5-6-8-12-9/h3-8H2,1-2H3
InChIKeyJWCCBSHZPYEKMH-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.63
Rot. Bonds4

About 2,2-diethoxythiane

2,2-diethoxythiane (PubChem CID 21161896) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2,2-diethoxythiane.

Molecular Properties

Compound Name2,2-diethoxythiane
PubChem CID21161896
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2,2-diethoxythiane
SMILESCCOC1(OCC)CCCCS1
InChIInChI=1S/C9H18O2S/c1-3-10-9(11-4-2)7-5-6-8-12-9/h3-8H2,1-2H3
InChIKeyJWCCBSHZPYEKMH-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxythiane?
The IUPAC name of 2,2-diethoxythiane (CID 21161896) is 2,2-diethoxythiane.
What is the SMILES notation for 2,2-diethoxythiane?
The canonical SMILES for 2,2-diethoxythiane is CCOC1(OCC)CCCCS1.
What is the InChIKey of 2,2-diethoxythiane?
The InChIKey is JWCCBSHZPYEKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-10-9(11-4-2)7-5-6-8-12-9/h3-8H2,1-2H3.
What are the key properties of 2,2-diethoxythiane?
2,2-diethoxythiane has a molecular weight of 190.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxythiane is sourced from PubChem (CID 21161896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).