1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone

C44H36O3S3 — CID 145388110

IUPAC1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(CC(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H36O3S3/c1-29(45)33-6-18-39(19-7-33)48-38-16-4-32(5-17-38)28-44(36-12-24-42(25-13-36)49-40-20-8-34(9-21-40)30(2)46)37-14-26-43(27-15-37)50-41-22-10-35(11-23-41)31(3)47/h4-27,44H,28H2,1-3H3
InChIKeyPTELAGRXSIMDDC-UHFFFAOYSA-N
MW708.97 g/mol
LogP12.12
Rot. Bonds13

About 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone

1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone (PubChem CID 145388110) has the molecular formula C44H36O3S3 and a molecular weight of 708.97 g/mol. Its IUPAC name is 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone
PubChem CID145388110
Molecular FormulaC44H36O3S3
Molecular Weight708.97 g/mol
Exact Mass708.18
IUPAC Name1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(CC(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H36O3S3/c1-29(45)33-6-18-39(19-7-33)48-38-16-4-32(5-17-38)28-44(36-12-24-42(25-13-36)49-40-20-8-34(9-21-40)30(2)46)37-14-26-43(27-15-37)50-41-22-10-35(11-23-41)31(3)47/h4-27,44H,28H2,1-3H3
InChIKeyPTELAGRXSIMDDC-UHFFFAOYSA-N
XLogP12.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
Mls000756557
CID 312601
1-Propanone, 1-(4-((4-benzoylphenyl)thio)phenyl)-2-methyl-2-((4-methylphenyl)sulfonyl)-
CID 22019766
Bis(4-acetylphenyl)sulfide
CID 520243
1-Phenylphenacyl sulfide
CID 315912
9H-Thioxanthenium, 10-(1,1'-biphenyl)-4-yl-2-(1-methylethyl)-9-oxo-, hexafluorophosphate(1-) (1:1)
CID 11857386
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
4-(4-Methylphenyl)sulfanylnaphthalene-1,2-dione
CID 13723594
1-Propanone, 1,3-diphenyl-3-(phenylthio)-
CID 3753151
2,3-Bis(phenylsulfanyl)naphthalene-1,4-dione
CID 15890879
3-(4-Methylphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 11131387

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone (CID 145388110) is 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(CC(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone?
The InChIKey is PTELAGRXSIMDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O3S3/c1-29(45)33-6-18-39(19-7-33)48-38-16-4-32(5-17-38)28-44(36-12-24-42(25-13-36)49-40-20-8-34(9-21-40)30(2)46)37-14-26-43(27-15-37)50-41-22-10-35(11-23-41)31(3)47/h4-27,44H,28H2,1-3H3.
What are the key properties of 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone?
1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone has a molecular weight of 708.97 g/mol, XLogP of 12.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2,2-bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 145388110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).