ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane

C40H36O2S2 — CID 130405240

IUPACethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane
SMILESCCOc1cc(S(OCC)(c2ccccc2)c2ccc(-c3ccccc3)cc2)ccc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H36O2S2/c1-3-41-39-30-38(28-29-40(39)43-35-24-20-33(21-25-35)31-14-8-5-9-15-31)44(42-4-2,36-18-12-7-13-19-36)37-26-22-34(23-27-37)32-16-10-6-11-17-32/h5-30H,3-4H2,1-2H3
InChIKeyGHUBQADPODSAAH-UHFFFAOYSA-N
MW612.86 g/mol
LogP11.80
Rot. Bonds11

About ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane

ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane (PubChem CID 130405240) has the molecular formula C40H36O2S2 and a molecular weight of 612.86 g/mol. Its IUPAC name is ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane.

Molecular Properties

Compound Nameethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane
PubChem CID130405240
Molecular FormulaC40H36O2S2
Molecular Weight612.86 g/mol
Exact Mass612.22
IUPAC Nameethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane
SMILESCCOc1cc(S(OCC)(c2ccccc2)c2ccc(-c3ccccc3)cc2)ccc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H36O2S2/c1-3-41-39-30-38(28-29-40(39)43-35-24-20-33(21-25-35)31-14-8-5-9-15-31)44(42-4-2,36-18-12-7-13-19-36)37-26-22-34(23-27-37)32-16-10-6-11-17-32/h5-30H,3-4H2,1-2H3
InChIKeyGHUBQADPODSAAH-UHFFFAOYSA-N
XLogP11.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane?
The IUPAC name of ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane (CID 130405240) is ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane.
What is the SMILES notation for ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane?
The canonical SMILES for ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane is CCOc1cc(S(OCC)(c2ccccc2)c2ccc(-c3ccccc3)cc2)ccc1Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane?
The InChIKey is GHUBQADPODSAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O2S2/c1-3-41-39-30-38(28-29-40(39)43-35-24-20-33(21-25-35)31-14-8-5-9-15-31)44(42-4-2,36-18-12-7-13-19-36)37-26-22-34(23-27-37)32-16-10-6-11-17-32/h5-30H,3-4H2,1-2H3.
What are the key properties of ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane?
ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane has a molecular weight of 612.86 g/mol, XLogP of 11.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-ethoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenyl-(4-phenylphenyl)-λ4-sulfane is sourced from PubChem (CID 130405240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).