2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol

C26H54O4S — CID 19901098

IUPAC2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCOCCO)OC
InChIInChI=1S/C26H54O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24-26(28-2)25-31-23-22-29-21-19-27/h26-27H,3-25H2,1-2H3
InChIKeyVUFQLJCJZZFTEO-UHFFFAOYSA-N
MW462.78 g/mol
LogP7.02
Rot. Bonds27

About 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol

2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol (PubChem CID 19901098) has the molecular formula C26H54O4S and a molecular weight of 462.78 g/mol. Its IUPAC name is 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol
PubChem CID19901098
Molecular FormulaC26H54O4S
Molecular Weight462.78 g/mol
Exact Mass462.37
IUPAC Name2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCC(CSCCOCCO)OC
InChIInChI=1S/C26H54O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24-26(28-2)25-31-23-22-29-21-19-27/h26-27H,3-25H2,1-2H3
InChIKeyVUFQLJCJZZFTEO-UHFFFAOYSA-N
XLogP7.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol?
The IUPAC name of 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol (CID 19901098) is 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol.
What is the SMILES notation for 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol?
The canonical SMILES for 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol is CCCCCCCCCCCCCCCCCCOCC(CSCCOCCO)OC.
What is the InChIKey of 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol?
The InChIKey is VUFQLJCJZZFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24-26(28-2)25-31-23-22-29-21-19-27/h26-27H,3-25H2,1-2H3.
What are the key properties of 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol?
2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol has a molecular weight of 462.78 g/mol, XLogP of 7.02, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol is sourced from PubChem (CID 19901098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).