2,2-diethoxythiocane

C11H22O2S — CID 21161903

IUPAC2,2-diethoxythiocane
SMILESCCOC1(OCC)CCCCCCS1
InChIInChI=1S/C11H22O2S/c1-3-12-11(13-4-2)9-7-5-6-8-10-14-11/h3-10H2,1-2H3
InChIKeyYAMKZFGKDQUJJK-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.41
Rot. Bonds4

About 2,2-diethoxythiocane

2,2-diethoxythiocane (PubChem CID 21161903) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2,2-diethoxythiocane.

Molecular Properties

Compound Name2,2-diethoxythiocane
PubChem CID21161903
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2,2-diethoxythiocane
SMILESCCOC1(OCC)CCCCCCS1
InChIInChI=1S/C11H22O2S/c1-3-12-11(13-4-2)9-7-5-6-8-10-14-11/h3-10H2,1-2H3
InChIKeyYAMKZFGKDQUJJK-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.41
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-diethoxythiocane?
The IUPAC name of 2,2-diethoxythiocane (CID 21161903) is 2,2-diethoxythiocane.
What is the SMILES notation for 2,2-diethoxythiocane?
The canonical SMILES for 2,2-diethoxythiocane is CCOC1(OCC)CCCCCCS1.
What is the InChIKey of 2,2-diethoxythiocane?
The InChIKey is YAMKZFGKDQUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-12-11(13-4-2)9-7-5-6-8-10-14-11/h3-10H2,1-2H3.
What are the key properties of 2,2-diethoxythiocane?
2,2-diethoxythiocane has a molecular weight of 218.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxythiocane is sourced from PubChem (CID 21161903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).