[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite

C13H25FO4S — CID 4980235

IUPAC[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite
SMILESCCCCOCC1OC(S)C(OCCCC)C1OF
InChIInChI=1S/C13H25FO4S/c1-3-5-7-15-9-10-11(18-14)12(13(19)17-10)16-8-6-4-2/h10-13,19H,3-9H2,1-2H3
InChIKeyJSDYKMQWYBJELM-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.91
Rot. Bonds10

About [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite

[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite (PubChem CID 4980235) has the molecular formula C13H25FO4S and a molecular weight of 296.40 g/mol. Its IUPAC name is [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite.

Molecular Properties

Compound Name[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite
PubChem CID4980235
Molecular FormulaC13H25FO4S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite
SMILESCCCCOCC1OC(S)C(OCCCC)C1OF
InChIInChI=1S/C13H25FO4S/c1-3-5-7-15-9-10-11(18-14)12(13(19)17-10)16-8-6-4-2/h10-13,19H,3-9H2,1-2H3
InChIKeyJSDYKMQWYBJELM-UHFFFAOYSA-N
XLogP2.91
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite?
The IUPAC name of [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite (CID 4980235) is [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite.
What is the SMILES notation for [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite?
The canonical SMILES for [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite is CCCCOCC1OC(S)C(OCCCC)C1OF.
What is the InChIKey of [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite?
The InChIKey is JSDYKMQWYBJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO4S/c1-3-5-7-15-9-10-11(18-14)12(13(19)17-10)16-8-6-4-2/h10-13,19H,3-9H2,1-2H3.
What are the key properties of [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite?
[4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite has a molecular weight of 296.40 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-2-(butoxymethyl)-5-sulfanyloxolan-3-yl] hypofluorite is sourced from PubChem (CID 4980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).