bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium

C40H37O2S4+ — CID 153435583

IUPACbis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)C3CCC(Sc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H37O2S4/c1-28(41)30-8-12-33(13-9-30)44-36-18-24-39(25-19-36)46(38-22-16-35(17-23-38)43-32-6-4-3-5-7-32)40-26-20-37(21-27-40)45-34-14-10-31(11-15-34)29(2)42/h3-15,18-21,24-27,35,38H,16-17,22-23H2,1-2H3/q+1
InChIKeyLTQNPHUQZBKBBE-UHFFFAOYSA-N
MW678.00 g/mol
LogP11.53
Rot. Bonds11

About bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium

bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium (PubChem CID 153435583) has the molecular formula C40H37O2S4+ and a molecular weight of 678.00 g/mol. Its IUPAC name is bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium.

Molecular Properties

Compound Namebis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
PubChem CID153435583
Molecular FormulaC40H37O2S4+
Molecular Weight678.00 g/mol
Exact Mass677.17
IUPAC Namebis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)C3CCC(Sc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H37O2S4/c1-28(41)30-8-12-33(13-9-30)44-36-18-24-39(25-19-36)46(38-22-16-35(17-23-38)43-32-6-4-3-5-7-32)40-26-20-37(21-27-40)45-34-14-10-31(11-15-34)29(2)42/h3-15,18-21,24-27,35,38H,16-17,22-23H2,1-2H3/q+1
InChIKeyLTQNPHUQZBKBBE-UHFFFAOYSA-N
XLogP11.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.00
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-(4-cyclopropylsulfanylphenyl)-phenylsulfanium perchlorate
CID 10692290
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 159763192
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
CID 11458641
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium?
The IUPAC name of bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium (CID 153435583) is bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium.
What is the SMILES notation for bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium?
The canonical SMILES for bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium is CC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)C3CCC(Sc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium?
The InChIKey is LTQNPHUQZBKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37O2S4/c1-28(41)30-8-12-33(13-9-30)44-36-18-24-39(25-19-36)46(38-22-16-35(17-23-38)43-32-6-4-3-5-7-32)40-26-20-37(21-27-40)45-34-14-10-31(11-15-34)29(2)42/h3-15,18-21,24-27,35,38H,16-17,22-23H2,1-2H3/q+1.
What are the key properties of bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium?
bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium has a molecular weight of 678.00 g/mol, XLogP of 11.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium is sourced from PubChem (CID 153435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).