[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate

C14H26O4S — CID 58004847

IUPAC[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(CSC)O1
InChIInChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)16-9-12-10-17-14(18-12)11-19-2/h12,14H,3-11H2,1-2H3
InChIKeyXXBJIGFXGUCRDK-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.99
Rot. Bonds10

About [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate

[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 58004847) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID58004847
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(CSC)O1
InChIInChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)16-9-12-10-17-14(18-12)11-19-2/h12,14H,3-11H2,1-2H3
InChIKeyXXBJIGFXGUCRDK-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate (CID 58004847) is [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OCC1COC(CSC)O1.
What is the InChIKey of [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is XXBJIGFXGUCRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-3-4-5-6-7-8-13(15)16-9-12-10-17-14(18-12)11-19-2/h12,14H,3-11H2,1-2H3.
What are the key properties of [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate?
[2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 290.42 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 58004847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).