1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene

C36H26OS3 — CID 68579952

IUPAC1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene
SMILESO=S(c1ccccc1-c1ccc(Sc2ccccc2)cc1)c1ccccc1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C36H26OS3/c37-40(35-17-9-7-15-33(35)27-19-23-31(24-20-27)38-29-11-3-1-4-12-29)36-18-10-8-16-34(36)28-21-25-32(26-22-28)39-30-13-5-2-6-14-30/h1-26H
InChIKeyJNWWLPRIWBKSDK-UHFFFAOYSA-N
MW570.80 g/mol
LogP10.49
Rot. Bonds8

About 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene

1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene (PubChem CID 68579952) has the molecular formula C36H26OS3 and a molecular weight of 570.80 g/mol. Its IUPAC name is 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene
PubChem CID68579952
Molecular FormulaC36H26OS3
Molecular Weight570.80 g/mol
Exact Mass570.11
IUPAC Name1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene
SMILESO=S(c1ccccc1-c1ccc(Sc2ccccc2)cc1)c1ccccc1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C36H26OS3/c37-40(35-17-9-7-15-33(35)27-19-23-31(24-20-27)38-29-11-3-1-4-12-29)36-18-10-8-16-34(36)28-21-25-32(26-22-28)39-30-13-5-2-6-14-30/h1-26H
InChIKeyJNWWLPRIWBKSDK-UHFFFAOYSA-N
XLogP10.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene?
The IUPAC name of 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene (CID 68579952) is 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene.
What is the SMILES notation for 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene?
The canonical SMILES for 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene is O=S(c1ccccc1-c1ccc(Sc2ccccc2)cc1)c1ccccc1-c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene?
The InChIKey is JNWWLPRIWBKSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26OS3/c37-40(35-17-9-7-15-33(35)27-19-23-31(24-20-27)38-29-11-3-1-4-12-29)36-18-10-8-16-34(36)28-21-25-32(26-22-28)39-30-13-5-2-6-14-30/h1-26H.
What are the key properties of 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene?
1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene has a molecular weight of 570.80 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene is sourced from PubChem (CID 68579952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).