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

C18H38O2S4 — CID 4093893

IUPAC1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane
SMILESCCCCOCCSCCSCCSCCSCCOCCCC
InChIInChI=1S/C18H38O2S4/c1-3-5-7-19-9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-8-6-4-2/h3-18H2,1-2H3
InChIKeyUVXXPEPKOSECEH-UHFFFAOYSA-N
MW414.77 g/mol
LogP5.55
Rot. Bonds21

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

1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane (PubChem CID 4093893) has the molecular formula C18H38O2S4 and a molecular weight of 414.77 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane
PubChem CID4093893
Molecular FormulaC18H38O2S4
Molecular Weight414.77 g/mol
Exact Mass414.18
IUPAC Name1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane
SMILESCCCCOCCSCCSCCSCCSCCOCCCC
InChIInChI=1S/C18H38O2S4/c1-3-5-7-19-9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-8-6-4-2/h3-18H2,1-2H3
InChIKeyUVXXPEPKOSECEH-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane?
The IUPAC name of 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane (CID 4093893) is 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane.
What is the SMILES notation for 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane?
The canonical SMILES for 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane is CCCCOCCSCCSCCSCCSCCOCCCC.
What is the InChIKey of 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane?
The InChIKey is UVXXPEPKOSECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S4/c1-3-5-7-19-9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane?
1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane has a molecular weight of 414.77 g/mol, XLogP of 5.55, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(2-butoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethoxy]butane is sourced from PubChem (CID 4093893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).