2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane

C18H34O6S2 — CID 87964054

IUPAC2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane
SMILESC(COCC1CO1)CSCCOCCOCCSCCCOCC1CO1
InChIInChI=1S/C18H34O6S2/c1(3-21-13-17-15-23-17)9-25-11-7-19-5-6-20-8-12-26-10-2-4-22-14-18-16-24-18/h17-18H,1-16H2
InChIKeyOYYIHDOYTDYIDZ-UHFFFAOYSA-N
MW410.60 g/mol
LogP2.10
Rot. Bonds21

About 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane

2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane (PubChem CID 87964054) has the molecular formula C18H34O6S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane
PubChem CID87964054
Molecular FormulaC18H34O6S2
Molecular Weight410.60 g/mol
Exact Mass410.18
IUPAC Name2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane
SMILESC(COCC1CO1)CSCCOCCOCCSCCCOCC1CO1
InChIInChI=1S/C18H34O6S2/c1(3-21-13-17-15-23-17)9-25-11-7-19-5-6-20-8-12-26-10-2-4-22-14-18-16-24-18/h17-18H,1-16H2
InChIKeyOYYIHDOYTDYIDZ-UHFFFAOYSA-N
XLogP2.10
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane?
The IUPAC name of 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane (CID 87964054) is 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane.
What is the SMILES notation for 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane?
The canonical SMILES for 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane is C(COCC1CO1)CSCCOCCOCCSCCCOCC1CO1.
What is the InChIKey of 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane?
The InChIKey is OYYIHDOYTDYIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S2/c1(3-21-13-17-15-23-17)9-25-11-7-19-5-6-20-8-12-26-10-2-4-22-14-18-16-24-18/h17-18H,1-16H2.
What are the key properties of 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane?
2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane has a molecular weight of 410.60 g/mol, XLogP of 2.10, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[3-(oxiran-2-ylmethoxy)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]oxirane is sourced from PubChem (CID 87964054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).