1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane

C28H58O3S — CID 14172770

IUPAC1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
SMILESCCCCCCCCCCCCOCCS(=O)CCOCCCCCCCCCCCC
InChIInChI=1S/C28H58O3S/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32(29)28-26-31-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyVPPACKORKQQRLS-UHFFFAOYSA-N
MW474.84 g/mol
LogP8.61
Rot. Bonds28

About 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane

1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane (PubChem CID 14172770) has the molecular formula C28H58O3S and a molecular weight of 474.84 g/mol. Its IUPAC name is 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane.

Molecular Properties

Compound Name1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
PubChem CID14172770
Molecular FormulaC28H58O3S
Molecular Weight474.84 g/mol
Exact Mass474.41
IUPAC Name1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
SMILESCCCCCCCCCCCCOCCS(=O)CCOCCCCCCCCCCCC
InChIInChI=1S/C28H58O3S/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32(29)28-26-31-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyVPPACKORKQQRLS-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
sodium;1-dodecoxydodecane;sulfite
CID 89262454
3-dodecoxypropane-1-sulfinate
CID 57250750
1-butoxy-13-ethylsulfinyltridecane
CID 126585887
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane?
The IUPAC name of 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane (CID 14172770) is 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane.
What is the SMILES notation for 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane?
The canonical SMILES for 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane is CCCCCCCCCCCCOCCS(=O)CCOCCCCCCCCCCCC.
What is the InChIKey of 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane?
The InChIKey is VPPACKORKQQRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O3S/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27-32(29)28-26-31-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane?
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane has a molecular weight of 474.84 g/mol, XLogP of 8.61, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane is sourced from PubChem (CID 14172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).