ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane

C31H34O2S — CID 163566153

IUPACethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane
SMILESCCS(c1ccccc1)(c1ccccc1)c1ccc(OCOC2C3=CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C31H34O2S/c1-2-34(28-9-5-3-6-10-28,29-11-7-4-8-12-29)30-15-13-27(14-16-30)32-22-33-31-25-18-23-17-24(20-25)21-26(31)19-23/h3-16,18,23-24,26,31H,2,17,19-22H2,1H3
InChIKeyFVJBYBHCTJPRRH-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.09
Rot. Bonds8

About ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane

ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane (PubChem CID 163566153) has the molecular formula C31H34O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane.

Molecular Properties

Compound Nameethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane
PubChem CID163566153
Molecular FormulaC31H34O2S
Molecular Weight470.68 g/mol
Exact Mass470.23
IUPAC Nameethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane
SMILESCCS(c1ccccc1)(c1ccccc1)c1ccc(OCOC2C3=CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C31H34O2S/c1-2-34(28-9-5-3-6-10-28,29-11-7-4-8-12-29)30-15-13-27(14-16-30)32-22-33-31-25-18-23-17-24(20-25)21-26(31)19-23/h3-16,18,23-24,26,31H,2,17,19-22H2,1H3
InChIKeyFVJBYBHCTJPRRH-UHFFFAOYSA-N
XLogP8.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane?
The IUPAC name of ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane (CID 163566153) is ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane.
What is the SMILES notation for ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane?
The canonical SMILES for ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane is CCS(c1ccccc1)(c1ccccc1)c1ccc(OCOC2C3=CC4CC(C3)CC2C4)cc1.
What is the InChIKey of ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane?
The InChIKey is FVJBYBHCTJPRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O2S/c1-2-34(28-9-5-3-6-10-28,29-11-7-4-8-12-29)30-15-13-27(14-16-30)32-22-33-31-25-18-23-17-24(20-25)21-26(31)19-23/h3-16,18,23-24,26,31H,2,17,19-22H2,1H3.
What are the key properties of ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane?
ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane has a molecular weight of 470.68 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-diphenyl-[4-(2-tricyclo[3.3.1.13,7]dec-1(8)-enyloxymethoxy)phenyl]-λ4-sulfane is sourced from PubChem (CID 163566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).