octakis(bicyclo[2.2.1]hept-1-ene);sulfane

C56H88S4 — CID 70150829

IUPACoctakis(bicyclo[2.2.1]hept-1-ene);sulfane
SMILESC1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.S.S.S.S
InChIInChI=1S/8C7H10.4H2S/c8*1-2-7-4-3-6(1)5-7;;;;/h8*1,7H,2-5H2;4*1H2
InChIKeyAQKYOSLQEFTNTI-UHFFFAOYSA-N
MW889.59 g/mol
LogP17.38
Rot. Bonds

About octakis(bicyclo[2.2.1]hept-1-ene);sulfane

octakis(bicyclo[2.2.1]hept-1-ene);sulfane (PubChem CID 70150829) has the molecular formula C56H88S4 and a molecular weight of 889.59 g/mol. Its IUPAC name is octakis(bicyclo[2.2.1]hept-1-ene);sulfane.

Molecular Properties

Compound Nameoctakis(bicyclo[2.2.1]hept-1-ene);sulfane
PubChem CID70150829
Molecular FormulaC56H88S4
Molecular Weight889.59 g/mol
Exact Mass888.58
IUPAC Nameoctakis(bicyclo[2.2.1]hept-1-ene);sulfane
SMILESC1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.S.S.S.S
InChIInChI=1S/8C7H10.4H2S/c8*1-2-7-4-3-6(1)5-7;;;;/h8*1,7H,2-5H2;4*1H2
InChIKeyAQKYOSLQEFTNTI-UHFFFAOYSA-N
XLogP17.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.59
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octakis(bicyclo[2.2.1]hept-1-ene);sulfane?
The IUPAC name of octakis(bicyclo[2.2.1]hept-1-ene);sulfane (CID 70150829) is octakis(bicyclo[2.2.1]hept-1-ene);sulfane.
What is the SMILES notation for octakis(bicyclo[2.2.1]hept-1-ene);sulfane?
The canonical SMILES for octakis(bicyclo[2.2.1]hept-1-ene);sulfane is C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.C1=C2CCC(C1)C2.S.S.S.S.
What is the InChIKey of octakis(bicyclo[2.2.1]hept-1-ene);sulfane?
The InChIKey is AQKYOSLQEFTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/8C7H10.4H2S/c8*1-2-7-4-3-6(1)5-7;;;;/h8*1,7H,2-5H2;4*1H2.
What are the key properties of octakis(bicyclo[2.2.1]hept-1-ene);sulfane?
octakis(bicyclo[2.2.1]hept-1-ene);sulfane has a molecular weight of 889.59 g/mol, XLogP of 17.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(bicyclo[2.2.1]hept-1-ene);sulfane is sourced from PubChem (CID 70150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).