bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium

C43H35O3S4+ — CID 145277248

IUPACbis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
SMILESCC(=O)Cc1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H35O3S4/c1-29(44)28-32-4-10-35(11-5-32)47-38-16-22-41(23-17-38)50(42-24-18-39(19-25-42)48-36-12-6-33(7-13-36)30(2)45)43-26-20-40(21-27-43)49-37-14-8-34(9-15-37)31(3)46/h4-27H,28H2,1-3H3/q+1
InChIKeyGGNDAOUIVMFABM-UHFFFAOYSA-N
MW728.02 g/mol
LogP11.77
Rot. Bonds13

About bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium

bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium (PubChem CID 145277248) has the molecular formula C43H35O3S4+ and a molecular weight of 728.02 g/mol. Its IUPAC name is bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium.

Molecular Properties

Compound Namebis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
PubChem CID145277248
Molecular FormulaC43H35O3S4+
Molecular Weight728.02 g/mol
Exact Mass727.15
IUPAC Namebis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
SMILESCC(=O)Cc1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H35O3S4/c1-29(44)28-32-4-10-35(11-5-32)47-38-16-22-41(23-17-38)50(42-24-18-39(19-25-42)48-36-12-6-33(7-13-36)30(2)45)43-26-20-40(21-27-43)49-37-14-8-34(9-15-37)31(3)46/h4-27H,28H2,1-3H3/q+1
InChIKeyGGNDAOUIVMFABM-UHFFFAOYSA-N
XLogP11.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.02
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
1-[4-[[2-[(4-acetylphenyl)methyl]phenyl]methyl]phenyl]propan-2-one
CID 142235014
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
2-(4-acetylphenyl)acetyl chloride
CID 19746515
1-[4-[2-(4-hydroxyphenyl)acetyl]phenyl]propan-2-one
CID 141057255
1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
CID 118358056
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-phenylethanone
CID 151688596

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium?
The IUPAC name of bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium (CID 145277248) is bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium.
What is the SMILES notation for bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium?
The canonical SMILES for bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium is CC(=O)Cc1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium?
The InChIKey is GGNDAOUIVMFABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35O3S4/c1-29(44)28-32-4-10-35(11-5-32)47-38-16-22-41(23-17-38)50(42-24-18-39(19-25-42)48-36-12-6-33(7-13-36)30(2)45)43-26-20-40(21-27-43)49-37-14-8-34(9-15-37)31(3)46/h4-27H,28H2,1-3H3/q+1.
What are the key properties of bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium?
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium has a molecular weight of 728.02 g/mol, XLogP of 11.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium is sourced from PubChem (CID 145277248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).