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

C14H26OS2 — CID 145307615

IUPACethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
SMILESCC.CC.CCOCSSC1=CC=CCC=C1
InChIInChI=1S/C10H14OS2.2C2H6/c1-2-11-9-12-13-10-7-5-3-4-6-8-10;2*1-2/h3,5-8H,2,4,9H2,1H3;2*1-2H3
InChIKeyKFZRBCUUYFLJGR-UHFFFAOYSA-N
MW274.50 g/mol
LogP5.81
Rot. Bonds5

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

ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene (PubChem CID 145307615) has the molecular formula C14H26OS2 and a molecular weight of 274.50 g/mol. Its IUPAC name is ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
PubChem CID145307615
Molecular FormulaC14H26OS2
Molecular Weight274.50 g/mol
Exact Mass274.14
IUPAC Nameethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
SMILESCC.CC.CCOCSSC1=CC=CCC=C1
InChIInChI=1S/C10H14OS2.2C2H6/c1-2-11-9-12-13-10-7-5-3-4-6-8-10;2*1-2/h3,5-8H,2,4,9H2,1H3;2*1-2H3
InChIKeyKFZRBCUUYFLJGR-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.50
LogP ≤ 55.81
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 ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene (CID 145307615) is ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene is CC.CC.CCOCSSC1=CC=CCC=C1.
What is the InChIKey of ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
The InChIKey is KFZRBCUUYFLJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2.2C2H6/c1-2-11-9-12-13-10-7-5-3-4-6-8-10;2*1-2/h3,5-8H,2,4,9H2,1H3;2*1-2H3.
What are the key properties of ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene?
ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene has a molecular weight of 274.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 145307615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).