[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate

C14H26O4S — CID 58004843

IUPAC[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate
SMILESCCCCCCCC(=O)OC1COC(C)(CS)OC1
InChIInChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)18-12-9-16-14(2,11-19)17-10-12/h12,19H,3-11H2,1-2H3
InChIKeyDPGDNOGKMHJNHG-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.95
Rot. Bonds8

About [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate

[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate (PubChem CID 58004843) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate.

Molecular Properties

Compound Name[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate
PubChem CID58004843
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate
SMILESCCCCCCCC(=O)OC1COC(C)(CS)OC1
InChIInChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)18-12-9-16-14(2,11-19)17-10-12/h12,19H,3-11H2,1-2H3
InChIKeyDPGDNOGKMHJNHG-UHFFFAOYSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.95
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 [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate?
The IUPAC name of [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate (CID 58004843) is [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate.
What is the SMILES notation for [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate?
The canonical SMILES for [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate is CCCCCCCC(=O)OC1COC(C)(CS)OC1.
What is the InChIKey of [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate?
The InChIKey is DPGDNOGKMHJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)18-12-9-16-14(2,11-19)17-10-12/h12,19H,3-11H2,1-2H3.
What are the key properties of [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate?
[2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate has a molecular weight of 290.42 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate is sourced from PubChem (CID 58004843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).