4-octyl-1,3,2-dioxathiolane 2-oxide

C10H20O3S — CID 14688243

IUPAC4-octyl-1,3,2-dioxathiolane 2-oxide
SMILESCCCCCCCCC1COS(=O)O1
InChIInChI=1S/C10H20O3S/c1-2-3-4-5-6-7-8-10-9-12-14(11)13-10/h10H,2-9H2,1H3
InChIKeyHNJPJLQASOITMF-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.73
Rot. Bonds7

About 4-octyl-1,3,2-dioxathiolane 2-oxide

4-octyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 14688243) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 4-octyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-octyl-1,3,2-dioxathiolane 2-oxide
PubChem CID14688243
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name4-octyl-1,3,2-dioxathiolane 2-oxide
SMILESCCCCCCCCC1COS(=O)O1
InChIInChI=1S/C10H20O3S/c1-2-3-4-5-6-7-8-10-9-12-14(11)13-10/h10H,2-9H2,1H3
InChIKeyHNJPJLQASOITMF-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.73
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 4-octyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-octyl-1,3,2-dioxathiolane 2-oxide (CID 14688243) is 4-octyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-octyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-octyl-1,3,2-dioxathiolane 2-oxide is CCCCCCCCC1COS(=O)O1.
What is the InChIKey of 4-octyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is HNJPJLQASOITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-2-3-4-5-6-7-8-10-9-12-14(11)13-10/h10H,2-9H2,1H3.
What are the key properties of 4-octyl-1,3,2-dioxathiolane 2-oxide?
4-octyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 220.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 14688243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).