3-octoxythiolane 1,1-dioxide

C12H24O3S — CID 3737866

IUPAC3-octoxythiolane 1,1-dioxide
SMILESCCCCCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-2-3-4-5-6-7-9-15-12-8-10-16(13,14)11-12/h12H,2-11H2,1H3
InChIKeyNZIVGIKQNDZMII-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.55
Rot. Bonds8

About 3-octoxythiolane 1,1-dioxide

3-octoxythiolane 1,1-dioxide (PubChem CID 3737866) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-octoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-octoxythiolane 1,1-dioxide
PubChem CID3737866
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-octoxythiolane 1,1-dioxide
SMILESCCCCCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-2-3-4-5-6-7-9-15-12-8-10-16(13,14)11-12/h12H,2-11H2,1H3
InChIKeyNZIVGIKQNDZMII-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.55
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-octoxythiolane 1,1-dioxide?
The IUPAC name of 3-octoxythiolane 1,1-dioxide (CID 3737866) is 3-octoxythiolane 1,1-dioxide.
What is the SMILES notation for 3-octoxythiolane 1,1-dioxide?
The canonical SMILES for 3-octoxythiolane 1,1-dioxide is CCCCCCCCOC1CCS(=O)(=O)C1.
What is the InChIKey of 3-octoxythiolane 1,1-dioxide?
The InChIKey is NZIVGIKQNDZMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-2-3-4-5-6-7-9-15-12-8-10-16(13,14)11-12/h12H,2-11H2,1H3.
What are the key properties of 3-octoxythiolane 1,1-dioxide?
3-octoxythiolane 1,1-dioxide has a molecular weight of 248.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxythiolane 1,1-dioxide is sourced from PubChem (CID 3737866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).