[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'}

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Related Compounds

2,2-Dimethyl-4-mercaptomethyl-1,3-dioxolane octanoate
CID 129725858
methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
CID 11747763
1-acetyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 46194769
[2-Methyl-2-(sulfanylmethyl)-1,3-dioxan-5-yl] octanoate
CID 58004843
[2-(2-Methylsulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004844
[2-Methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004850
(2-Methyl-1,3-dioxolan-4-yl)methyl decanoate
CID 58004856
[2-(3-Methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004861
(2-Methyl-1,3-dioxolan-4-yl)methyl octanoate
CID 58004862
(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl decanoate
CID 69985169
(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl hexanoate
CID 69985172
(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
CID 70002616

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).