3-hexyl-4,4-dioxo-1,4-oxathian-2-one

C10H18O4S — CID 67879591

IUPAC3-hexyl-4,4-dioxo-1,4-oxathian-2-one
SMILESCCCCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-2-3-4-5-6-9-10(11)14-7-8-15(9,12)13/h9H,2-8H2,1H3
InChIKeyUSDJNRQCNOETEP-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.30
Rot. Bonds5

About 3-hexyl-4,4-dioxo-1,4-oxathian-2-one

3-hexyl-4,4-dioxo-1,4-oxathian-2-one (PubChem CID 67879591) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-hexyl-4,4-dioxo-1,4-oxathian-2-one.

Molecular Properties

Compound Name3-hexyl-4,4-dioxo-1,4-oxathian-2-one
PubChem CID67879591
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-hexyl-4,4-dioxo-1,4-oxathian-2-one
SMILESCCCCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-2-3-4-5-6-9-10(11)14-7-8-15(9,12)13/h9H,2-8H2,1H3
InChIKeyUSDJNRQCNOETEP-UHFFFAOYSA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-undecylthietane 1,1-dioxide
CID 71370620
3-dodecyloxetan-2-one
CID 165020567
3-hexyloxathiirane 2,2-dioxide
CID 123244013
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
1,3-dioxolan-2-one;heptane
CID 174901470
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
3-nonyloxetane-2,4-dione
CID 87532887
(3R)-3-octoxyoxolan-2-one
CID 67237543
6-octadecyloxathiane 2,2-dioxide
CID 86735404

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4,4-dioxo-1,4-oxathian-2-one?
The IUPAC name of 3-hexyl-4,4-dioxo-1,4-oxathian-2-one (CID 67879591) is 3-hexyl-4,4-dioxo-1,4-oxathian-2-one.
What is the SMILES notation for 3-hexyl-4,4-dioxo-1,4-oxathian-2-one?
The canonical SMILES for 3-hexyl-4,4-dioxo-1,4-oxathian-2-one is CCCCCCC1C(=O)OCCS1(=O)=O.
What is the InChIKey of 3-hexyl-4,4-dioxo-1,4-oxathian-2-one?
The InChIKey is USDJNRQCNOETEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-2-3-4-5-6-9-10(11)14-7-8-15(9,12)13/h9H,2-8H2,1H3.
What are the key properties of 3-hexyl-4,4-dioxo-1,4-oxathian-2-one?
3-hexyl-4,4-dioxo-1,4-oxathian-2-one has a molecular weight of 234.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4,4-dioxo-1,4-oxathian-2-one is sourced from PubChem (CID 67879591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).