1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane

C20H42O4S3 — CID 3325241

IUPAC1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane
SMILESCCCCOCCOCCSCCSCCSCCOCCOCCCC
InChIInChI=1S/C20H42O4S3/c1-3-5-7-21-9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-8-6-4-2/h3-20H2,1-2H3
InChIKeyZKHWKUMYVRXVRW-UHFFFAOYSA-N
MW442.75 g/mol
LogP4.85
Rot. Bonds24

About 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane

1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane (PubChem CID 3325241) has the molecular formula C20H42O4S3 and a molecular weight of 442.75 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane
PubChem CID3325241
Molecular FormulaC20H42O4S3
Molecular Weight442.75 g/mol
Exact Mass442.22
IUPAC Name1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane
SMILESCCCCOCCOCCSCCSCCSCCOCCOCCCC
InChIInChI=1S/C20H42O4S3/c1-3-5-7-21-9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-8-6-4-2/h3-20H2,1-2H3
InChIKeyZKHWKUMYVRXVRW-UHFFFAOYSA-N
XLogP4.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane?
The IUPAC name of 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane (CID 3325241) is 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane?
The canonical SMILES for 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane is CCCCOCCOCCSCCSCCSCCOCCOCCCC.
What is the InChIKey of 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane?
The InChIKey is ZKHWKUMYVRXVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S3/c1-3-5-7-21-9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane?
1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane has a molecular weight of 442.75 g/mol, XLogP of 4.85, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]ethoxy]butane is sourced from PubChem (CID 3325241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).