2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine

C17H29NO3S2 — CID 159615033

IUPAC2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine
SMILESCCOC(C)CCOCCOCCCCSSc1ccccn1
InChIInChI=1S/C17H29NO3S2/c1-3-21-16(2)9-12-20-14-13-19-11-6-7-15-22-23-17-8-4-5-10-18-17/h4-5,8,10,16H,3,6-7,9,11-15H2,1-2H3
InChIKeyYPESBYYQJSKUJH-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.45
Rot. Bonds15

About 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine

2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine (PubChem CID 159615033) has the molecular formula C17H29NO3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine
PubChem CID159615033
Molecular FormulaC17H29NO3S2
Molecular Weight359.56 g/mol
Exact Mass359.16
IUPAC Name2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine
SMILESCCOC(C)CCOCCOCCCCSSc1ccccn1
InChIInChI=1S/C17H29NO3S2/c1-3-21-16(2)9-12-20-14-13-19-11-6-7-15-22-23-17-8-4-5-10-18-17/h4-5,8,10,16H,3,6-7,9,11-15H2,1-2H3
InChIKeyYPESBYYQJSKUJH-UHFFFAOYSA-N
XLogP4.45
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine?
The IUPAC name of 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine (CID 159615033) is 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine.
What is the SMILES notation for 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine?
The canonical SMILES for 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine is CCOC(C)CCOCCOCCCCSSc1ccccn1.
What is the InChIKey of 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine?
The InChIKey is YPESBYYQJSKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S2/c1-3-21-16(2)9-12-20-14-13-19-11-6-7-15-22-23-17-8-4-5-10-18-17/h4-5,8,10,16H,3,6-7,9,11-15H2,1-2H3.
What are the key properties of 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine?
2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine has a molecular weight of 359.56 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine is sourced from PubChem (CID 159615033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).