[12-(dithiolan-3-yl)-8-oxododecyl] acetate

C17H30O3S2 — CID 58537672

IUPAC[12-(dithiolan-3-yl)-8-oxododecyl] acetate
SMILESCC(=O)OCCCCCCCC(=O)CCCCC1CCSS1
InChIInChI=1S/C17H30O3S2/c1-15(18)20-13-8-4-2-3-5-9-16(19)10-6-7-11-17-12-14-21-22-17/h17H,2-14H2,1H3
InChIKeyFWQMRLCUJLUKHW-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.17
Rot. Bonds13

About [12-(dithiolan-3-yl)-8-oxododecyl] acetate

[12-(dithiolan-3-yl)-8-oxododecyl] acetate (PubChem CID 58537672) has the molecular formula C17H30O3S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is [12-(dithiolan-3-yl)-8-oxododecyl] acetate.

Molecular Properties

Compound Name[12-(dithiolan-3-yl)-8-oxododecyl] acetate
PubChem CID58537672
Molecular FormulaC17H30O3S2
Molecular Weight346.56 g/mol
Exact Mass346.16
IUPAC Name[12-(dithiolan-3-yl)-8-oxododecyl] acetate
SMILESCC(=O)OCCCCCCCC(=O)CCCCC1CCSS1
InChIInChI=1S/C17H30O3S2/c1-15(18)20-13-8-4-2-3-5-9-16(19)10-6-7-11-17-12-14-21-22-17/h17H,2-14H2,1H3
InChIKeyFWQMRLCUJLUKHW-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [12-(dithiolan-3-yl)-8-oxododecyl] acetate?
The IUPAC name of [12-(dithiolan-3-yl)-8-oxododecyl] acetate (CID 58537672) is [12-(dithiolan-3-yl)-8-oxododecyl] acetate.
What is the SMILES notation for [12-(dithiolan-3-yl)-8-oxododecyl] acetate?
The canonical SMILES for [12-(dithiolan-3-yl)-8-oxododecyl] acetate is CC(=O)OCCCCCCCC(=O)CCCCC1CCSS1.
What is the InChIKey of [12-(dithiolan-3-yl)-8-oxododecyl] acetate?
The InChIKey is FWQMRLCUJLUKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S2/c1-15(18)20-13-8-4-2-3-5-9-16(19)10-6-7-11-17-12-14-21-22-17/h17H,2-14H2,1H3.
What are the key properties of [12-(dithiolan-3-yl)-8-oxododecyl] acetate?
[12-(dithiolan-3-yl)-8-oxododecyl] acetate has a molecular weight of 346.56 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(dithiolan-3-yl)-8-oxododecyl] acetate is sourced from PubChem (CID 58537672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).