2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate

C19H29NO5S5 — CID 132522487

IUPAC2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCSC(=S)SC(C)C(=O)OCCOCCOCCOCCSSc1ccccn1
InChIInChI=1S/C19H29NO5S5/c1-3-27-19(26)29-16(2)18(21)25-13-12-23-9-8-22-10-11-24-14-15-28-30-17-6-4-5-7-20-17/h4-7,16H,3,8-15H2,1-2H3
InChIKeyHSLAIDRIYKIFEG-UHFFFAOYSA-N
MW511.78 g/mol
LogP4.57
Rot. Bonds17

About 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate

2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 132522487) has the molecular formula C19H29NO5S5 and a molecular weight of 511.78 g/mol. Its IUPAC name is 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
PubChem CID132522487
Molecular FormulaC19H29NO5S5
Molecular Weight511.78 g/mol
Exact Mass511.06
IUPAC Name2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
SMILESCCSC(=S)SC(C)C(=O)OCCOCCOCCOCCSSc1ccccn1
InChIInChI=1S/C19H29NO5S5/c1-3-27-19(26)29-16(2)18(21)25-13-12-23-9-8-22-10-11-24-14-15-28-30-17-6-4-5-7-20-17/h4-7,16H,3,8-15H2,1-2H3
InChIKeyHSLAIDRIYKIFEG-UHFFFAOYSA-N
XLogP4.57
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate (CID 132522487) is 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate is CCSC(=S)SC(C)C(=O)OCCOCCOCCOCCSSc1ccccn1.
What is the InChIKey of 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is HSLAIDRIYKIFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S5/c1-3-27-19(26)29-16(2)18(21)25-13-12-23-9-8-22-10-11-24-14-15-28-30-17-6-4-5-7-20-17/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate?
2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 511.78 g/mol, XLogP of 4.57, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 132522487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).