3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene

C10H14OS2 — CID 145307616

IUPAC3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
SMILESCCOCSSC1=CC=CCC=C1
InChIInChI=1S/C10H14OS2/c1-2-11-9-12-13-10-7-5-3-4-6-8-10/h3,5-8H,2,4,9H2,1H3
InChIKeyHYPWJSVCYHEORB-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.76
Rot. Bonds5

About 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene

3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene (PubChem CID 145307616) has the molecular formula C10H14OS2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
PubChem CID145307616
Molecular FormulaC10H14OS2
Molecular Weight214.35 g/mol
Exact Mass214.05
IUPAC Name3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
SMILESCCOCSSC1=CC=CCC=C1
InChIInChI=1S/C10H14OS2/c1-2-11-9-12-13-10-7-5-3-4-6-8-10/h3,5-8H,2,4,9H2,1H3
InChIKeyHYPWJSVCYHEORB-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene (CID 145307616) is 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene is CCOCSSC1=CC=CCC=C1.
What is the InChIKey of 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The InChIKey is HYPWJSVCYHEORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2/c1-2-11-9-12-13-10-7-5-3-4-6-8-10/h3,5-8H,2,4,9H2,1H3.
What are the key properties of 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene has a molecular weight of 214.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 145307616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).